cat. no. 2612s351/352/361/362 xafs...
TRANSCRIPT
-
Cat. No. 2612S351/352/361/362
XAFS
REX2000
Manual No. MJ13242B02
Rigaku Corporation
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MJ13242B - i
1. .........................................................................................................................................................1
1.1 ........................................................................................................................................................................ 1 1.2 ........................................................................................................................................................................ 1
2. .........................................................................................................................................................2 2.1 .................................................................................................................................................................... 2 2.2 X ......................................................................................................................................................... 2 2.3 X ............................................................................................................................. 4 2.4 X ............................................................................................................................................. 5
2.4.1 .................................................................................................................................................... 7 2.4.2 .................................................................................................................................................... 7
3. ...............................................................................................................................11 3.1 .............................................................................................................................................. 11 3.2 .............................................................................................................................................. 11 3.3 ........................................................................................................................... 11 3.4 .................................................................................................................................................. 12 3.5 .................................................................................................................................................. 12
4. ...................................................................................................................................................13 4.1 REX2000 .......................................................................................................................................... 13 4.2 ...................................................................................................................................................................... 14 4.3 ...................................................................................................................................................................... 17 4.4 ...................................................................................................................................................................... 18 4.5 2D Chart ........................................................................................................................................... 18 4.6 ................................................................................................................................... 18
5. EXAFS......................................................................................................................................................19 5.1 .............................................................................................................................................................. 19
5.1.1 ...................................................................................................................................................... 19 5.1.2 .................................................................................................................................................. 20 5.1.3 .......................................................................................................................................................... 20
5.2 EXAFS ..................................................................................................................................................... 21 5.2.1 EXAFS ................................................................................................................... 22
5.3 .......................................................................................................................................................... 25 5.3.1 ........................................................................................................................... 25
5.4 ........................................................................................................................................... 27 5.4.1 ........................................................................................................... 27 5.4.2 ...................................................................................................................................................... 30
5.5 ...................................................................................................................................................... 31 5.5.1 ....................................................................................................................... 31 5.5.2 .................................................................................................................................................. 31
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MJ13242B - ii
6. ...................................................................................................................................................32 6.1 .............................................................................................................................................................. 32
6.1.1 ...................................................................................................................................................... 32 6.1.2 .................................................................................................................................................. 33 6.1.3 .......................................................................................................................................................... 33
6.2 ...................................................................................................................................................... 34 6.2.1 ....................................................................................................................... 34
6.3 ................................................................................................................................... 35 6.3.1 ................................................................................................... 35
7. RATIO......................................................................................................................................................36 7.1 .............................................................................................................................................................. 36
7.1.1 ...................................................................................................................................................... 37 7.1.2 .................................................................................................................................................. 38 7.1.3 .......................................................................................................................................................... 38
7.2 RATIO 1 ................................................................................................................................................................... 39 7.2.1 RATIO 1 .................................................................................................................................. 39
7.3 RATIO 2 ................................................................................................................................................................... 41 7.3.1 RATIO 2 .................................................................................................................................. 42
8. FEFF.........................................................................................................................................................43 8.1 .............................................................................................................................................................. 43
8.1.1 ...................................................................................................................................................... 43 8.1.2 .................................................................................................................................................. 45 8.1.3 .......................................................................................................................................................... 45
8.2 ATOMS ............................................................................................................................................ 45 8.3 .................................................................................................................................................. 45 8.4 ATOMSFEFF ....................................................................................................................................................... 46
8.4.1 ATOMS ........................................................................................................................................................ 46 8.4.2 FEFF ............................................................................................................................................................. 48
8.5 ................................................................................................................................... 50 9. XANES .....................................................................................................................................................51
9.1 .............................................................................................................................................................. 51 9.1.1 ...................................................................................................................................................... 51 9.1.2 .................................................................................................................................................. 52 9.1.3 .......................................................................................................................................................... 52
9.2 ........................................................................................................................................... 53 9.2.1 ........................................................................................................... 53
9.3 ....................................................................................................................................... 55 9.3.1 ....................................................................................................... 55
9.4 .............................................................................................................................................................. 57 9.4.1 ............................................................................................................................... 57
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MJ13242B - iii
10. .................................................................................................................................59 10.1 ............................................................................................................................................................ 59
10.1.1 .................................................................................................................................................... 59 10.1.2 ................................................................................................................................................. 60
10.2 ................................................................................................................................................ 60 10.2.1 ................................................................................................................. 61
11. .................................................................................................................................................63 11.1 ............................................................................................................................................................ 63
11.1.1 .................................................................................................................................................... 63 11.1.2 ................................................................................................................................................. 64
11.2 ........................................................................................................................................................ 64 12. .............................................................................................................................................66
12.1 ............................................................................................................................................................ 66 12.1.1 ................................................................................................................................................. 66 12.1.2 .................................................................................................................................................... 66 12.1.3 ................................................................................................................................................. 67 12.1.4 ......................................................................................................................................... 67 12.1.5 ............................................................................................................................. 68
12.2 ........................................................................................................................................................ 70 12.2.1 ................................................................................................................................................. 70 12.2.2 .................................................................................................................................................... 70 12.2.3 ................................................................................................................................................. 71 12.2.4 ..................................................................................................................................... 71 12.2.5 ......................................................................................................................... 71
12.3 .................................................................................................................................................... 73 12.3.1 ................................................................................................................................................. 73 12.3.2 .................................................................................................................................................... 73 12.3.3 ................................................................................................................................................. 74 12.3.4 ........................................................................................................................................................ 74 12.3.5 ............................................................................................................................. 74 12.3.6 ......................................................................................................... 75 12.3.7 ......................................................................................................................................... 76 12.3.8 ..................................................................................................................... 76
12.4 .................................................................................................................................................................... 77 12.4.1 ................................................................................................................................................. 77 12.4.2 .................................................................................................................................................... 77 12.4.3 ................................................................................................................................................. 78 12.4.4 ................................................................................................................................................. 78 12.4.5 ..................................................................................................................................... 78
12.5 .................................................................................................................................................... 79 12.5.1 ................................................................................................................................................. 79 12.5.2 ........................................................................................................................................................ 79
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MJ13242B - iv
12.6 9809............................................................................................................................................. 80 12.6.1 ................................................................................................................................................. 80 12.6.2 .................................................................................................................................................... 80 12.6.3 ................................................................................................................................. 81
12.7 R-XAS............................................................................................................................................. 83 12.7.1 ................................................................................................................................................. 83 12.7.2 .................................................................................................................................................... 83 12.7.3 ................................................................................................................................................. 84 12.7.4 ......................................................................................................................................... 84 12.7.5 ............................................................................................................................. 84 12.7.6 (Set/Reset) ........................................................................................................... 85
12.8 OLD ............................................................................................................................................ 85 12.8.1 ................................................................................................................................................. 85 12.8.2 .................................................................................................................................................... 86 12.8.3 ................................................................................................................................................. 86 12.8.4 ......................................................................................................................................... 86 12.8.5 ............................................................................................................................. 87
12.9 ........................................................................................................................................................ 88 12.9.1 ................................................................................................................................................. 88 12.9.2 .................................................................................................................................................... 88 12.9.3 ................................................................................................................................................. 89 12.9.4 ......................................................................................................................................... 89 12.9.5 ............................................................................................................................. 90
12.10 Exafs ................................................................................................................................................... 91 12.10.1 ............................................................................................................................................... 91
12.11 ....................................................................................................................... 92 12.11.1 ............................................................................................................................................... 92
12.12 FEFF ........................................................................................................................................................ 94 12.12.1 ............................................................................................................................................... 94
Appendix I ...........................................................................................................96 Appendix II .....................................................................................................................................98 Appendix III 2.......................................................................................................99 AppendixIV FEFFnnnn.dat (k)........................................................................100 AppendixV FEFF EXAFS/XANES ........................................................101
06. 5.16
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1 MJ13242B
1.
1.1
XAFSR-XAS LopperXAFSPF*1SPring-8*2
XAFSPC
1.2
MS-DOS REX Windows
EXAFS McMaster
EXAFS
EXAFS 10shell
McKale1)
FEFF2)
FEFF
FEFF
FEFF Project Home Page
http://leonardo.phys.washington.edu/feff/ RATIO
FEFF FEFF XAFS
PF SPring-8
Windows
McKaleFEFF 1) A.D. McKale, B.W. Veal, A.P. Pailikas, C.K. Chan, and G.S. Knapp J. Am. Chem. Soc. 110, 3764 (1988) 2) J.J. Rehr, J. Mustre de Leon, S.I. Zabinsky, and R.C. Albers, J. Am. Chem. Soc. 113, 5135 (1991)
(MJ13401A
Rigku Corporation)Physica Scripta.Vol.T115,205-206,2005
1* PF: Photon Factory(http://pfwww.kek.jp/) 2* SPring-8: (http://www.spring8.or.jp/j/)
http://pfwww.kek.jp/http://www.spring8.or.jp/j/
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2 MJ13242B
2.
2.1
X X XRD;X-ray Diffraction
X XRF;X-ray Fluorescence Spectroscopy X XPS;X-ray Photoelectron
Spectroscopy ESCA; Electron Spectroscopy for Chemical AnalysisX
X 2
X XAS; X-ray Absorption SpectroscopyX XANESX-ray
Absorption Near Edge Structure
EXAFSExtended X-ray Absorption Fine Structure
1keV
2.2 X
X X X
X X X X
X
2.2a X Pt
X
absorption edge
X
X 2.2a
2.2a
2.2a
0.001 0.002 0.003 0.004 0.005 0.006 0.007 0.008 0.009
11350 11450 11550 11650 11750 11850 11950 12050 12150 12250Energy (eV)
Abso
rban
ce (a
rb. u
.)
2.2a X
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3 MJ13242B
X XANESX-ray Absorption Near Edge Structure
XANES 1keV EXAFSExtended X-ray
Absorption Fine Structure 2.2b XAFSX-ray Absorption Fine
Structure X XAS: X-ray Absorption Spectroscopy
0.5
0.7
0.9
1.1
1.3
1.5
1.7
1.9
2.1
8600 8800 9000 9200 9400 9600 9800 10000 10200 10400Energy (eV)
Abs
orba
nce
(arb
. u.)
XANES(Kossel )
EXAFS(Kronig )
2.2b Cu XAFS
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4 MJ13242B
2.3 X
X
XANES
2.3a 2.3b()
2.3b Fe 0
Fe2O3: 3
0
0.5
1
1.5
2
6700 6900 7100 7300 7500 7700 7900 8100
Energy (eV)
Abs
orba
nce
(arb
. u.)
Fe2O3Fe
2.3a XAFS (1)
0
0.2
0.4
0.6
0.8
1
1.2
1.4
1.6
1.8
7050 7070 7090 7110 7130 7150 7170 7190Energy (eV)
Abs
orba
nce
(a.u
.)
Fe2O3Fe
2.3b XAFS (2)
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5 MJ13242B
2.3c Mn XANES Mn
0
0.5
1
1.5
6500 6520 6540 6560 6580 6600Energy (eV)
Abs
orba
nce
(arb
. u.)
MnO (2+)Mn3O4 (2+, 3+)Mn2O3 (3+)-MnO2 (4+)
2.3c Mn XANES
XANES 2.3b
EXAFS EXAFS
EXAFS
2.4 X
(2.3 X)X
X
X X
X
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6 MJ13242B
free atom: o(k)
kh
m E E= 1 2 0( )
k :
( ) ( ) ( ) ( )k k k 0 0 k
( )k :
( )
+= )(
2exp2exp)2sin()( 222 k
RkkRkf
kR
N jj
jjjj
j
j
f k( ): : ( )k : : - N j : Rjj
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7 MJ13242B
2.4.1
EXAFS
EXAFS
2.4.2
2.4.2.1
REX eV
Tab PFSPring-8Rits
2.4.2.2 EXAFS
(1) E0
EXAFSE0
E0 2.4.2.2a
(a)(b)(d)
(c,e)(f)E0k
20 /)(2 hEEmk =
E0kE0
REX 2
E0 50eV
EXAFSE0 50eV
EXAFS100eVE0
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8 MJ13242B
-0.2
0
0.2
0.4
0.6
0.8
1
1.2
1.4
1.6
8950 8955 8960 8965 8970 8975 8980 8985 8990 8995 9000
Energy (eV)
Abs
orba
nce
(a.u
.)
a
b
d
c
e
f
2.4.2.2a E0
(2)
EXAFS )(k 0FEFFab-initio
0unknown
spline0
splinesplinesplineEXAFS
35 3
CookSayers
Automatic Background RemovalEXAFS
splinespline smoothing
spline0 2 B EXAFS D
DB
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9 MJ13242B
(3)
Victoreen
Vitoreen
McMaster
ADC + 43
( )McMaster
0
)()()()(
EEEE
E edgeobs
=
0
0.5
1
1.5
2
2.5
8700 8800 8900 9000 9100 9200 9300 9400 9500
0
-0
2.4.2.2b )(k
2.4.2.3
)(k
k
nk n
n kminXANES 3-1
kmax 0)( =k HANNING
2/}]/)(cos{1[1)(
2/}]/)(cos{1[
max
min
dkkk
dkk
=
maxmax
maxmin
minmin
kkdkdkkdk
dkkk
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10 MJ13242B
2.4.2.4
)(k
)(RF )(k )(k shell sin EXAFS
)2sin()/2exp()2exp()()( 222 += kRRkkfkRNk
R
= 2
2
)()(
obsn
calcn
obsn
kkk
R
R
2.4.2.5
)(kf )(k EXAFS
Teo-Lee McKale Teo-Lee
EXCURVE FEFF ab-initio
EXAFS
)(kstd )(kf
)(k
k
EXAFS
=
EXAFS
, X XAFS , , 2002 , X , , 1993 , EXAFS , , 1994 , EXAFS , , 1990 F.W.Lytle, D.E.Sayers, and E.A.Stern, International Workshop on Standards and Criteria in X-ray Absorption Spectroscopy, Physica B, 158, 701(1989) 1(2), 49(1988) J.W.Cook, Jr. and D.E.Sayers, J.Appl.Phys. 52(8), 5024(1981) B.K.Teo, EXAFS:Basic Principles and Data Analysis, Springer-Verlag, 1986 D.C.Koningsberger and R.Prins, X-ray Absorption: Principles, Applications, techniques of EXAFS, SEXAFS and XANES, JHON WILEY & SONS, 1988 Y. Iwasawa ed., "X-ray Absorption Fine Structure for Catalysts and Surfaces", World Scientific, 1996 () X
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11 MJ13242B
3.
CD-ROM1 CD-ROM
3.1
PCAT CD-ROM
CPU PentiumR
RAM 16 MB NT 32MB
HDD 15 MB
800600 (256 )
OS MS-WindowsR MeMS-Windows 2000Xp
Pentium Intel Corporation
WindowsWindows NT Microsoft Corporation
3.2
(1) PC
(2) CD-ROM setup.exe
(3)
c:rex2000
3.3
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12 MJ13242B
3.4
(1) REX2000
(2) REX2000
3.4 REX2000
3.5
REX2000REX2000
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13 MJ13242B
4.
4.1 REX2000
4.1 REX2000
8
(1) EXAFS
(2)
(3) RATIO
(4) FEFF
(5) XANES
(6)
(7)
(8)
9809
R-XAS
OLD
Exafs
FEFF
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14 MJ13242B
4.2
REX2000
4.2.1
DATA Directory
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15 MJ13242B
TABLE Directory
TABLE
4.2.2 FEFE
FEFFFEFF8. FEFF
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16 MJ13242B
4.2.3 BG
BG
EXAFS
4.2.4 FT
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17 MJ13242B
FT
EXAFS
4.2.5 CF/CP
CF/CP
EXAFS
4.3
(H)(A)
(M)
4.3.1
4.3.2
PDF Acrobat ReaderVer.5
Acrobat Reader
Acrobat Reader Adobe Reader
http://www.adobe.co.jp/products/acrobat/readstep2.html
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18 MJ13242B
4.3.2 RIGAKU REX2000
4.4
shiftR
4.5 2D Chart
2D Chart
4.5 2D Chart
4.6
EXAFS
4.6
-
19 MJ13242B
5. EXAFS R-XAS Looper EXAFS EXAFS
*.ex3 *.rex REX2000
REX2000
5.1
5.1.1 5.1.2 5.1.3
5.1 EXAFS
5.1.1
(1)
5.1.1 a
(O)
EXAFS*.ex3 EXAFS*.rex
(A)
*.rex
(P)
EXAFS
EXAFS
1k
2R
-
20 MJ13242B
(U)
(X)
(2) EXAFS
5.1.1 b EXAFS
EXAFS 4
5.1.2
5.1.3
4
5.2 EXAFS
5.3
5.4
5.5
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21 MJ13242B
5.2 EXAFS
*.ex3 *.rex
0EXAFS
EXAFS
EXAFS
5.2 EXAFS
EXAFS
EXAFS0
0 MethodSpline Smoothing (Cook&Sayers)
1 Spline Smoothing (Cook&Sayers)
EXAFS
EXAFS (k)
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22 MJ13242B
5.2.1 EXAFS
5.2.1 EXAFS
EXAFS
Set
Search All
Search Fix E0 E0
Abs.EdgeE0
E0 E0
E k
)0(21 EEmk =h
E0 -50eV Pre-Edge End+50eV EXAFS Start+100eV Normalize1
Pre-edge Start EXAFS End
Normalize1
McMaster0
McMaster
edge
obs (E))(E(E)E(E) BASE
=
)(
XAFS
node14
0 MethodCubicSplinenodenode
SplineRange
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23 MJ13242B
Turning Point
0 MethodLeast-Square6th+Smoothing
6
0
CHECK
CHECK Yes
EXAFS EXAFS CHECK
Normalize2
Normalize2 Yes
t
BG Method
(1) Victoreen1 .43 ConstDC + (2) Victoreen2 43 DC (3) Constant
Pre-Edge start
(4) Least-Square1st6th
1 6 2
0 Method
EXAFS0
(1) Spline SmoothingCook&Sayers
CubicSpline0(k)
0R
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24 MJ13242B
(6) k Weight
EXAFS(k)knn0 Method
Spline SmoothingCook&Sayers
(7)
*.rex
FT
-
25 MJ13242B
5.3
EXAFS (k)
EXAFS
1
2
5.3
EXAFS
EXAFS
1
2
MEMMaximum Entropy MethodMEM
5.3.1
5.3.1
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26 MJ13242B
k Range
kminXANES3-1kmax
EXAFS
Set
dk
k Weight
(k)knnkEXAFS
(k)EXAFSk-2
(k)knk3
SNSignal to Noise ratio
k2
FT Size
2565121024 256
Filter Type
(k)
(k)HANNINGHAMMINGAppendix
Window width
R Range
R
BG
EXAFS
CF
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27 MJ13242B
5.4
2
5.4
5.4.1
5.4.1a
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28 MJ13242B
R Range
Filter Type
5.3
10shell
EXAFS (k)
( )( ) ( ) ( )( )
+
+
=i i
iii
ii
kR
kCkkRRkCkkfNk 2
33
44
22
342sin2exp3
22exp,
N-R---Cn-
f(k,)-(k)-
AMPPHS
McKaleFEFF
6. FEFF
8. FEFF
*.amp
S.Atom
NRdEDWMFC3C4
N-R-dE-DW-MF-
1C3 C43 4 10shell
C3 C4 shell-No.
1FEFF FEFF
lambda MF=0.0
Fitting Range
Step
dR Limit
5.4.2
-
29 MJ13242B
Fit.Method
Direct k-spaceBack k-space EXAFS (k)
k (k) R
shell (R)(R) k
(k)(k)R
k
Direct k-space EXAFS (k) k
k
McKale FEFF Back k-space
Direct k-space
StepdR Limit R
R
R %
{ } { } = 22 )()()( kkkkkkR obsncalnobsn UNDO
REDO
BG FT
EXAFS CP
e.s.d Estimated Standard Deviation FIXIXSInternational XAFS Society
5.4.1b
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30 MJ13242B
5.4.2
shell
5.4.2
N[n]R[n]dE[n]DW[n]MF[n]C3[n]C4[n][n] (n=1,2,3,) shell-No.
N[2]=12-N[1]
1st-shell 2nd-shell 12
R[2]=0.5+R[1]
2nd-shell 1st-shell 0.5
dE[2]=dE[1]
2nd-shell 1st-shell
N[2]=2*N[1]
2nd-shell 1st-shell 2
N[2]=N[1]/2
2nd-shell 1st-shell 12
DW[3]=DW[2]=DW[1]
1 3 =
DW[2]=dE[2]
1
N[1]+N[2]=12
1 N[1]=12-N[2]N[2]=12-N[1]
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31 MJ13242B
5.5 2
R
2
5.5.1
5.5.1
CF
4.
StartEndStep
5.5.2
5.5.2
R
MinMax
(Max)(Min)(Step)
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32 MJ13242B
6.
EXAFS f(k,)(k)
EXAFS
EXAFS
6.1
6.1.1 6.1.2 6.1.3
6.1
6.1.1
(1)
6.1.1 a
(O)
EXAFS*.rexEXAFS
*.amp
(A)
*.amp
(P)
(U)
(X)
-
33 MJ13242B
(2)
6.1.1 b
6.1.2
6.1.3
2
6.2
6.3
-
34 MJ13242B
6.2
6.2
6.2.1
6.2.1 R Range
Set
shell 1 Filter Type
5.3
Window Width R/
BP
-
35 MJ13242B
6.3
6.3
6.3.1
6.3.1
NRdEDWMF
dE 0
S.Atom
McKaleFEFF
IF
-
36 MJ13242B
7. RATIO 2 EXAFS0(k)(k)0(k)
EXAFS(k)
)(sin)( 000 kkA)k( =
)(sin)( kkA)k( = A0(k)A(k)0(k)(k)
220
2000 )(2)/ln()}(/)(ln{ kRNNRkAkA =
2300 3
2)(2/)}()({ kCRRkkk =
NRC3 3
)}(/)(ln{ 0 kAkA kkk 2/)}()({ 0 k2
*.rex EXAFS
EXAFS
7.1
7.1.1 7.1.2 7.1.3
7.1 RATIO
-
37 MJ13242B
7.1.1
(1)
7.1.1 a
(O)
EXAFS*.rexEXAFS
RATIO*.rat
(A)
*.rat
(P)
(U)
(X)
(2) RATIO
7.1.1 b RATIO
RATIO 1 shell
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38 MJ13242B
7.1.2
7.1.3
2
7.2 RATIO 1
7.3 RATIO 2
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39 MJ13242B
7.2 RATIO 1
7.2 RATIO 1
7.2.1 RATIO 1
7.2.1 RATIO 1
*.rex EXAFS
NRdEDWMF
-
40 MJ13242B
R Range
Set
shell 1
Filter Type
(k)5.3
Window Width R
R2
RATIO
-
41 MJ13242B
7.3 RATIO 2
)}(/)(ln{ 0 kAkA kkk 2/)}()({ 0
2k
ln{ 20 )}(/)( kvskAkA
kvskkk
{ 20 2/)}()(
7.3 RATIO 2
20 )}(/)(ln{ kvskAkA
)}(/)(ln{ 0 kAkA2k
20 2/)}()({ kvskkk
kkk 2/)}()({ 0
2k
-
42 MJ13242B
7.3.1 RATIO 2
7.3.1 RATIO 2
Set
DW^2ln[NR0/N0R]C3R
DW^2 ln[NR0/N0R]
C3R
20 )}(/)(ln{ kvskAkA
20 2/)}()({ kvskkk
N1R1DW1
R1
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43 MJ13242B
8. FEFF FEFF XAFS
FEFF Rehr
XAFS
XAFS
FEFF feff.inpATOMS ATOMS
Toth Information Systems Inc. CRYSTMET-X
ATOMS
FEFFFEFF Project Home Page
http://leonardo.phys.washington.edu/feff/
FEFFATOMS feff7.exeatoms7.exeFEFF
REX2000 bin
ATOMS FEFF (feff.inp)
FEFF6
atoms6.exe
8.1
8.1.1 8.1.2 8.1.3
8.1 FEFF
8.1.1
(1)
8.1.1 a
(P)
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44 MJ13242B
FEFF 1
EXAFS EXAFS
FEFF 2
(U)
(X)
(2)
8.1.1 b
ATOMS(A)
TOMS
(S)
ATOMSFEFF
(3) FEFF
8.1.1 c FEFF
ATOMS&FEFF(A)
ATOMSFEFF
(B)
FEFF
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45 MJ13242B
8.1.2
8.1.3
2
8.2 ATOMS
8.2 ATOMS
ATOMS atoms.inp
LatticeAtomsCoreEdgeTitle
8.3
8.3
ATOMS FEFF
-
46 MJ13242B
8.4 ATOMSFEFF
ATOMS FEFF
8.4.1 ATOMS
8.4.1 a ATOMS
ATOMS
ATOMS ATOMS
ATOMS
ATOMS FEFF ATOMS
ATOMS
OPT
ATOMS
8.4.1 b ATOMS
ATOMS
EDIT
ATOMS.inp
OUTPUT FEFF
FEFF.inp
FEFF.inp
-
47 MJ13242B
8.4.1 c ATOMS
-
48 MJ13242B
8.4.2 FEFF
8.4.2 a FEFF
FEFF
FEFF FEFF
FEFF
FEFF XAFS EXAFS FEFF
FEFF
OPT
FEFF
8.4.2 b FEFF(FEFF Ver.7 )1*
FEFF
1* : PEFF
-
49 MJ13242B
REX
FEFF EXAFS
k Weight
FEFFEXAFS(k)knn
EDIT
FEFF.inp
FEFF
8.4.2 c FEFF.inp
-
50 MJ13242B
8.5
FEFF feffNNNN.dat EXAFS
8.5
OPENDAT
SAVEAMP
*.amp
Red fectorlambda
FEFF lambda EXAFS
MF=0
-
51 MJ13242B
9. XANES XAFS R-XAS Looper PF SPring-8 XANES
XANES
*.ex3 *.xan REX2000
9.1
9.1.1 9.1.2 9.1.3
9.1 XANES
9.1.1
(1)
9.1.1 a
(O)
XANES*.ex3 XANES*.xan
(A)
*.xan
(P)
(1)
(2)
(3)
(U)
(X)
-
52 MJ13242B
(2) XANES
9.1.1 b XANES
XANES 3
9.1.2
9.1.3
3
9.2
9.3
9.4
-
53 MJ13242B
9.2
*.ex3 *.xan
XANES
9.2
XANES
XANES
Normalize
9.2.1
Differential
Integral
9.2.1
-
54 MJ13242B
Set
Search AllSearch Fix E0
E0
Abs.EdgeE0
E0
E0 -50eV XANES Start+50eV XANES End Pre-Edge End Pre-edge Start
E0 Normalize Pre-edge Start
BG Method
(1) Victoreen1 .43 ConstDC + (2) Victoreen2 43 DC (3) Constant
Pre-Edge Start
(4) Least-Square1st6th
16Pre-Edge StartPre-Edge End2Pre-Edge
Start Pre-Edge End
Normalize
Normalize Yes
t 1
*.xan
Differential
XANES
Integral
PF PS
PFPS
-
55 MJ13242B
9.3
XANES
9.3
9.3.1
9.3.1
*.xan XANES
-
56 MJ13242B
Shift
Spline
Factor
PF Range
Set
BG PS
-
57 MJ13242B
9.4
XANES
tan-1Appendix
9.4
9.4.1
9.4.1
Distribution
Energy
Set
-
58 MJ13242B
HeightFWHM
OffsetHeight
PS Range
Set
StepdR Limit R
R
BG PF
5
3
-
59 MJ13242B
10.
EXAFS EXAFS
10.1 10.1.2
10.1.1
10.1
10.1.1
(1)
10.1.1 a
(N)
(O)
*.sim
(A)
*.sim
(P)
(U)
(X)
-
60 MJ13242B
(2)
10.1.1 b
EXAFS (X)
EXAFS
10.1.2
10.2
EXAFS
10.2
EXAFS
EXAFS
-
61 MJ13242B
10.2.1
EXAFS
10.2.1
EXAFS
Abs.AtomEdge
k Weight
EXAFS(k)knn
dk
EXAFS (k)
DatN
(k)
AMPPHS
McKaleFEFF
S.Atom
NRdEDWMF
N-R-dE-DW-MF-
10shell shell-No.
k Range
EXAFS
-
62 MJ13242B
k Range
Set
R Range
FT Size
Filter Type
5.3
Window Width R/
-
63 MJ13242B
11.
100
*.mlt
10
11.1
11.1.1 11.1.2
11.1
11.1.1
(1)
*.mlt OPEN
11.1.1
(N) *.mlt
(O) *.mlt
(S) *.mlt
(A) *.mlt
(P)
(U)
(X)
-
64 MJ13242B
11.1.2
11.2
11.2.1
-
65 MJ13242B
11.2.2
*.rex *.xan EXAFS
EXAFS
*.rex FEFF chi.dat FEFFnnnn.dat chi.dat
FEFFnnnn.dat *.rex
*.rex EXAFS 1
EXAFS k-weight FEFF
chi.dat FEFFnnnn.dat global S02
X Y No.1 N
N
-
66 MJ13242B
12.
12
9809
R-XAS
OLD
Exafs
FEFF
12.1
12.1.1
12.1.3
12.1.2
12.1.1
12.1.2
(1)
12.1.2 a
-
67 MJ13242B
(O)
*.ex3
(A)
*.ex3
(X)
(2)
12.1.2 b (E)
12.1.3
12.1.4
12.1.4
EXAFS
-
68 MJ13242B
12.1.5
12.1.5
EXAFS
-
69 MJ13242B
t
Method
Alt
EXAFS
-
70 MJ13242B
12.2
EXAFS0S/N
EXAFSk
12.2.1
12.2.2 12.2.3
12.2.1
12.2.2
(1)
12.2.2 a
(O)
*.ex3
(A)
*.ex
(X)
(2)
12.2.2 b
(S)
-
71 MJ13242B
12.2.3
12.2.4
12.2.4
12.2.5
12.2.5
AverageSavitzky-Golay
2n+1
Savitzky-Golay
Smoothig PointStep
2n+1 n
EXAFS k
-
72 MJ13242B
1
-
73 MJ13242B
12.3
2 EXAFS
EXAFS
EXAFS
EXAFS
12.3.1
12.3.2 12.3.3 12.3.4
12.3.1
12.3.2
(1)
12.3.2 a
(O)
EXAFS*.ex3
(A)
*.ex3
(X)
(2)
12.3.2 b
2
-
74 MJ13242B
12.3.3
12.3.4
2
12.3.5
*.ex3
*.sep
SP
EXAFS
12.3.5
EXAFS
EXAFS
Normalize
-
75 MJ13242B
12.3.6
12.3.6
Pre-Edge StartEnd
Normalize
EXAFS
BG Method
(1) Victoreen1 .43 ConstDC + (2) Victoreen2 43 DC (3) Least-Square1st6th
1 6 2
SP
-
76 MJ13242B
12.3.7
*.sep
12.3.7
12.3.8
12.3.8
*
.sep
Factor
BG
-
77 MJ13242B
12.4
FEFF EXAFS (k)
2 (k)
EXAFS
Fe3O4 Fe 2 8a16d
EXAFS (k)
12.4.1
12.4.3
12.4.2
12.4.1
12.4.2
(1)
12.4.2 a
(A)
*.rex
(2)
(X)
12.4.2 b
(X)
-
78 MJ13242B
12.4.3
12.4.4
EXAFS
1
EXAFS
2
12.4.4 EXAFS 1
EXAFS
EXAFS 2
EXAFS
12.4.5
12.4.5
*.rex
(k)
k Weight
EXAFS(k)knn
-
79 MJ13242B
12.5
REX
12.5.1
12.5.1
12.5.2
12.7.1
BOX Shift
Ctrl
etc.
Succeed
FailedSkipped
-
80 MJ13242B
12.6 9809
*.ex3 9809
12.6.1
12.6.1
12.6.2
12.6.2
(O)
(A)
(X)
-
81 MJ13242B
12.6.3
(D)
12.6.3a 9809
12.6.3b
-
82 MJ13242B
12.6.3c 9809
I0 19
EXAFS I0
(ICR SCA ) I0
I0
XAFS
ON
uniindividual
Shaping Time BOX
Deadt.d%install path%bin
*.d
M.Nomura, "Design and performance of a multi-element SSD for fluorescent XAFS", KEK Report
98-4 (1998)
http://pfwww.kek.jp/nomura/pfxafs/news/xafspubl.htmlhttp://pfwww.kek.jp/nomura/pfxafs/news/xafspubl.html
-
83 MJ13242B
12.7 R-XAS
X R-XAS Looper REX2000
12.7.1
12.7.3 12.7.2
12.7.1 R-XAS
12.7.2
(1)
12.7.2a
R-XAS
R-XAS(Set/Reset)
Set/Reset
*.ex3
(2)
12.7.2b
(E)
-
84 MJ13242B
12.7.3
12.7.4
12.7.4
12.7.5
12.7.5a
(Transmission)(Fluorescence)
-
85 MJ13242B
12.7.6 (Set/Reset)
12.7.6 (Set/Reset)
(Transmission)(Fluorescence)
(Abs.Atom)(Abs.Edge)
I I0
I I0 *.rxN
12.8 OLD
REX2000 Ver.2.3 9809
PF Spring-8 EXAFS XANES
Photon-Factory
SPring-8
Rits
MS-DOS REX
12.8.1
12.8.2 12.8.3
12.8.1
-
86 MJ13242B
12.8.2
(1)
12.8.2 a
(A)
*.ex
(X)
(2)
12.8.2 b
(T)
12.8.3
12.8.4
12.8.4
-
87 MJ13242B
12.8.5
12.8.5
.ex MS-DOS REX
MS-DOS REX .ex
TransmissionFluorescence
PF SPring-8 angle(c)angle(o)
-
88 MJ13242B
12.9
*.ex3
12.9.1
12.9.2 12.9.3
12.9.1
12.9.2
(1)
12.9.2 a
(A)
*.ex3
(X)
(2)
12.9.2 b
(A)
-
89 MJ13242B
12.9.3
12.9.4
12.9.4
-
90 MJ13242B
12.9.5
12.9.5
2
-
91 MJ13242B
12.10 Exafs
.ex3 *.rex *.xan
EXAFS XANES
12.10.1
12.10.1 Exafs
*.ex3
*.rex RESULT
R R
*.rex*.rex
*.rex
CSV
-
92 MJ13242B
12.11
EXAFS
*.ex3
12.11.1
12.11.1a
-
93 MJ13242B
12.11.1b
FrontRear
-
94 MJ13242B
12.12 FEFF
FEFF FF2CHI XAFS
Feff.inp mod6.inpglobal.datlist.datfeff.binfms.binxsect.bin 6
12.12.1
12.12.1 FEFF
12.12.1 FEFF
-
95 MJ13242B
feff.inp xmu.dat chi.dat
FEFF list.dat
pathindex path
path chi.dat xmu.dat
Pathindex
path1 path5 1-5
,
-
96 MJ13242B
Appendix I
EXAFS *.rex
[X_END]
[REX_DATA]
*DATE=2000-10-19[16:17:45]
*MF_01=7 [REX_DATA][EX_BEGIN]
[EX_BEGIN]
8627.282300 0.792828
10400.224000 0.708543
[EX_END] [EX_BEGIN][EX_END]EXAFS
[BG_BEGIN]
8627.282300 0.792828 2.214621 0.793408 -0.000580
10400.224000 0.708543 0.708431 -0.278360 0.986903
[BG_END] [BG_BEGIN][BG_END]
0
[XI_BEGIN]
0.000000 -0.787576
19.401881 0.000079
[XI_END] [XI_BEGIN][XI_END]EXAFSk(k)
(k)kn
-
97 MJ13242B
[ED_BEGIN]
0.000000 0.000000
19.400000 0.482523
[ED_END] [ED_BEGIN][ED_END]EXAFSk
(k)(k)kn
[FT_BEGIN]
0.000000 1.028248 0.000000 1.028248
62.801173 0.969931 0.329525 0.000000
[FT_END] [FT_BEGIN][FT_END]
[CF_BEGIN]
3.300000 0.105549 0.122932
16.550000 -0.058216 -0.630827
[CF_END] [CF_BEGIN][CF_END]k
k(k)(k)(k)kn
[AFT_BEGIN]
0.000000 -0.002679 0.000000 0.002679
62.801173 0.004718 -0.027716 0.000000
[AFT_END] [AFT_BEGIN][AFT_END]k
-
98 MJ13242B
Appendix II
(1) w(k)
HANNING
( ){ }[ ]
( ){ }[ ] maxmaxmaxmaxmin
minminmin
2//cos11
2//cos1
kkdkdkkdkkdkdkkkdkk
-
99 MJ13242B
Appendix III 2
EXAFS XANES
*.ex3
[EX_DATA]
*EX_SAMPLE=
*EX_COMMENT=
*EX_GONIO=
*EX_ATTACHIMENT=
*EX_TARGET=
*EX_FILAMENT=
*EX_MEASURE=
*EX_ATOM=Cu
*EX_EDGE=K
*EX_I0_DETECTOR=
*EX_I_DETECTOR=
*EX_CRYSTAL=
*EX_2D=
*EX_KV=
*EX_MA=
*EX_SLIT_DS=
*EX_SLIT_RS=
*EX_SLIT_H=
*EX_AREA1=
*EX_AREA2=
*EX_AREA3=
*EX_AREA4=
*EX_AREA5=
[EX_BEGIN]
8627.2823 0.7928281
8633.4562 0.788423
10393.260 0.7130675
10400.224 0.7085426
[EX_END]
*EX_ATOM=Cu *EX_EDGE=K K L [EX_BEGIN] [EX_END]
-
100 MJ13242B
AppendixIV FEFFnnnn.dat (k)
FEFFnnnn.dat kreal[2*phc]mag[feff]phase[feff]red factorlambdareal[p]@#
(k)
XAFS
++=shells
ceffeff kkRr
kRNF
Sk )2exp()2sin()/2exp()( 22220
4
=i
i kk )()(
))(2sin()()( kkRkAk iiii +=
222 /))/(2exp(),()( iiiii kRRkkfNkA +=
+= )()()( kkk ibai
FEFFnnnn.dat (k)
)(kA = (mag[feff])*(red factor)*exp(-2R/(lambda))
)(ki = real[2*phc] + phase[feff]
red factor lambda
FEFFnnnn.dat
FEFF chipNNNN.dat
)(kA
-
101 MJ13242B
AppendixV FEFF EXAFS/XANES
FEFF XANES EXAFS
FEFF.inp
0.00E+00
2.00E-01
4.00E-01
6.00E-01
8.00E-01
1.00E+00
1.20E+00
1.40E+00
1.60E+00
8800 9000 9200 9400 9600 9800 10000 10200 10400 10600
Energy (eV)
Abs
orba
nce
EXAFS and XANESXANES onlyEXAFS only
0.00E+00
2.00E-01
4.00E-01
6.00E-01
8.00E-01
1.00E+00
1.20E+00
1.40E+00
1.60E+00
8950 8960 8970 8980 8990 9000 9010 9020 9030 9040 9050
Energy (eV)
Abs
orba
nce
EXAFS and XANESXANES onlyEXAFS only
-
102 MJ13242B
EXAFS XANES XANES xmu.dat
chi.dat EXAFS
EXAFS E0 mu0:
continuumEXAFS mu0
Atomic background chi.dat E0
xmu.dat EXAFS
-2.00E+00
-1.50E+00
-1.00E+00
-5.00E-01
0.00E+00
5.00E-01
1.00E+00
-5 0 5 10 15 20
Wave Number
EXAFS and XANESXANES onlyEXAFS only
0.00E+00
2.00E-01
4.00E-01
6.00E-01
8.00E-01
1.00E+00
1.20E+00
8800 9000 9200 9400 9600 9800 10000 10200 10400 10600
Energy (eV)
EXAFS and XANESXANES onlyEXAFS only
-
103 MJ13242B
mu0
------------------------------------------------------------------------------------------------------------------------------- * This feff.inp file generated by ATOMS, version 2.50 * ATOMS written by and copyright (c) Bruce Ravel, 1992-1999 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu = 2545.2 cm^-1, delta mu = 2201.6 cm^-1 * specific gravity = 8.934, cluster contains 79 atoms. * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * mcmaster corrections: 0.00052 ang^2 and 0.514E-06 ang^4 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE Cu EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 * r_scf [ l_scf n_scf ca ] *SCF 5.62362 0 15 0.1 * ixc [ Vr Vi ] EXCHANGE 0 0 0 EXAFS 20 RPATH 11.24724 * kmax [ delta_k delta_e ] *XANES 4.00 0.07 0.50 * r_fms [ l_fms ] *FMS 5.62362 ******** * *RPATH 0.10000 * emin emax resolution *LDOS -20 20 0.1 POTENTIALS * ipot z [ label l_scmt l_fms stoichiometry ] 0 29 Cu -1 -1 0 1 29 Cu -1 -1 1 *NLEG 8 *CRITERIA 4.00 2.50 *DEBYE 300.00 340.00 SIG2 0.00360 *CORRECTION 3.00 1.00 ATOMS 0.00000 0.00000 0.00000 0 Cu1 0.00000 0.00000 -1.80750 1.80750 1 Cu1 2.55619 1.80750 0.00000 1.80750 1 Cu1 2.55619 1.80750 1.80750 0.00000 1 Cu1 2.55619
-
104 MJ13242B
1.80750 0.00000 -1.80750 1 Cu1 2.55619 0.00000 1.80750 -1.80750 1 Cu1 2.55619 -1.80750 1.80750 0.00000 1 Cu1 2.55619 0.00000 -1.80750 -1.80750 1 Cu1 2.55619 0.00000 1.80750 1.80750 1 Cu1 2.55619 -1.80750 0.00000 -1.80750 1 Cu1 2.55619 1.80750 -1.80750 0.00000 1 Cu1 2.55619 -1.80750 0.00000 1.80750 1 Cu1 2.55619 -1.80750 -1.80750 0.00000 1 Cu1 2.55619 3.61500 0.00000 0.00000 1 Cu1 3.61500 0.00000 3.61500 0.00000 1 Cu1 3.61500 -3.61500 0.00000 0.00000 1 Cu1 3.61500 0.00000 0.00000 3.61500 1 Cu1 3.61500 0.00000 0.00000 -3.61500 1 Cu1 3.61500 0.00000 -3.61500 0.00000 1 Cu1 3.61500 1.80750 1.80750 3.61500 1 Cu1 4.42745 1.80750 3.61500 1.80750 1 Cu1 4.42745 -1.80750 3.61500 -1.80750 1 Cu1 4.42745 -1.80750 -3.61500 1.80750 1 Cu1 4.42745 -1.80750 1.80750 3.61500 1 Cu1 4.42745 -1.80750 -1.80750 3.61500 1 Cu1 4.42745 -1.80750 -1.80750 -3.61500 1 Cu1 4.42745 -1.80750 3.61500 1.80750 1 Cu1 4.42745 -3.61500 -1.80750 -1.80750 1 Cu1 4.42745 3.61500 -1.80750 1.80750 1 Cu1 4.42745 -3.61500 -1.80750 1.80750 1 Cu1 4.42745 1.80750 -1.80750 -3.61500 1 Cu1 4.42745 -3.61500 1.80750 1.80750 1 Cu1 4.42745 1.80750 -3.61500 1.80750 1 Cu1 4.42745 -3.61500 1.80750 -1.80750 1 Cu1 4.42745 3.61500 1.80750 1.80750 1 Cu1 4.42745 1.80750 -3.61500 -1.80750 1 Cu1 4.42745 3.61500 1.80750 -1.80750 1 Cu1 4.42745 3.61500 -1.80750 -1.80750 1 Cu1 4.42745 -1.80750 1.80750 -3.61500 1 Cu1 4.42745 -1.80750 -3.61500 -1.80750 1 Cu1 4.42745 1.80750 -1.80750 3.61500 1 Cu1 4.42745 1.80750 1.80750 -3.61500 1 Cu1 4.42745 1.80750 3.61500 -1.80750 1 Cu1 4.42745 0.00000 3.61500 -3.61500 1 Cu1 5.11238 -3.61500 3.61500 0.00000 1 Cu1 5.11238 -3.61500 0.00000 3.61500 1 Cu1 5.11238 0.00000 -3.61500 3.61500 1 Cu1 5.11238 3.61500 0.00000 3.61500 1 Cu1 5.11238 -3.61500 -3.61500 0.00000 1 Cu1 5.11238 3.61500 0.00000 -3.61500 1 Cu1 5.11238 0.00000 -3.61500 -3.61500 1 Cu1 5.11238 3.61500 -3.61500 0.00000 1 Cu1 5.11238 0.00000 3.61500 3.61500 1 Cu1 5.11238 3.61500 3.61500 0.00000 1 Cu1 5.11238 -3.61500 0.00000 -3.61500 1 Cu1 5.11238 -5.42250 -1.80750 0.00000 1 Cu1 5.71582 0.00000 5.42250 1.80750 1 Cu1 5.71582 0.00000 1.80750 -5.42250 1 Cu1 5.71582 -1.80750 -5.42250 0.00000 1 Cu1 5.71582 5.42250 -1.80750 0.00000 1 Cu1 5.71582 -5.42250 1.80750 0.00000 1 Cu1 5.71582 -5.42250 0.00000 1.80750 1 Cu1 5.71582 -1.80750 5.42250 0.00000 1 Cu1 5.71582 0.00000 -1.80750 5.42250 1 Cu1 5.71582 1.80750 5.42250 0.00000 1 Cu1 5.71582 5.42250 0.00000 1.80750 1 Cu1 5.71582
-
105 MJ13242B
5.42250 0.00000 -1.80750 1 Cu1 5.71582 -1.80750 0.00000 5.42250 1 Cu1 5.71582 0.00000 -1.80750 -5.42250 1 Cu1 5.71582 0.00000 1.80750 5.42250 1 Cu1 5.71582 0.00000 -5.42250 1.80750 1 Cu1 5.71582 1.80750 0.00000 -5.42250 1 Cu1 5.71582 -5.42250 0.00000 -1.80750 1 Cu1 5.71582 0.00000 -5.42250 -1.80750 1 Cu1 5.71582 1.80750 -5.42250 0.00000 1 Cu1 5.71582 0.00000 5.42250 -1.80750 1 Cu1 5.71582 1.80750 0.00000 5.42250 1 Cu1 5.71582 -1.80750 0.00000 -5.42250 1 Cu1 5.71582 5.42250 1.80750 0.00000 1 Cu1 5.71582 END -------------------------------------------------------------------------------------------------------------------------------
1.1.11.2
2.2.12.2X 2.3X2.4X 2.4.12.4.22.4.2.12.4.2.2EXAFS2.4.2.3 2.4.2.42.4.2.5
3.3.13.23.3 3.43.5
4.4.1REX2000 4.24.34.44.52D Chart4.6
5.EXAFS5.15.1.15.1.25.1.3
5.2EXAFS 5.2.1 EXAFS
5.35.3.1
5.45.4.15.4.2
5.55.5.15.5.2
6.6.16.1.16.1.26.1.3
6.26.2.1
6.36.3.1
7.RATIO7.17.1.1 7.1.27.1.3
7.2RATIO 17.2.1RATIO 1
7.3RATIO 2 7.3.1RATIO 2
8.FEFF8.18.1.1 8.1.28.1.3
8.2ATOMS8.3 8.4ATOMSFEFF8.4.1ATOMS 8.4.2FEFF
8.5
9.XANES9.19.1.19.1.29.1.3
9.29.2.1
9.39.3.1
9.49.4.1
10.10.110.1.110.1.2
10.2 10.2.1
11.11.111.1.111.1.2
11.2
12.12.112.1.112.1.212.1.312.1.412.1.5
12.212.2.112.2.2 12.2.312.2.412.2.5
12.312.3.112.3.2 12.3.312.3.412.3.5 12.3.6 12.3.712.3.8
12.412.4.112.4.2 12.4.312.4.412.4.5
12.512.5.112.5.2
12.6980912.6.112.6.2 12.6.3
12.7R-XAS12.7.112.7.212.7.312.7.412.7.5 12.7.6(Set/Reset)
12.8OLD12.8.112.8.212.8.312.8.412.8.5
12.912.9.112.9.212.9.312.9.4 12.9.5
12.10Exafs12.10.1
12.1112.11.1
12.12FEFF12.12.1
Appendix I Appendix II Appendix III 2AppendixIVFEFFnnnn.dat(k) AppendixVFEFFEXAFS/XANES