silicon based life forms peter ballo
DESCRIPTION
Silicon Based Life Forms Peter Ballo. Cluster technique. Lattice constant. Bulk modulus. Cohesive energy. Vacancy formation energy. DLTS spectroscopy. Lattice constant. a=5.44 Å. Bulk modulus. Cohesive energy. - PowerPoint PPT PresentationTRANSCRIPT
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Silicon Based Life FormsSilicon Based Life Forms
Peter BalloPeter Ballo
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Cluster technique
Lattice constant
Bulk modulus
Cohesive energy
Vacancy formation energy
DLTS spectroscopy
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5.43 5.44 5.45 5.46 5.47 5.48-9644.6
-9644.5
-9644.5
-9644.4
-9644.4
-9644.3
-9644.3
-9644.2
Ene
rgy
(eV
)
Lattice constant (A)
Lattice constant
a=5.44 Å
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Bulk modulus
5.43 5.44 5.45 5.46 5.47 5.48-9644.6
-9644.5
-9644.5
-9644.4
-9644.4
-9644.3
-9644.3
-9644.2
Ene
rgy
(eV
)
Lattice constant (A)
2
2
0 dV
EdVB
GPaB 1.96
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Cohesive energy
Cluster Energy (eV)
Si9H15 -954,36
Si102H82 -9644.87
Element Lattice energy (eV)
Silicon -83.84
Hydrogen -13.32
eVEc 66.4 V-79.17738e)(1 SiE
)(1 SiEEE Lc
Ecoh=-(Total energy of one free atom – Total energy of cluster/Number of atoms)
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Vacancy formation energy
Lv EnEnEE )1()(
eVEv 30.3
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Method ao(Å) B(GPa) Ec(eV) Ev(eV)
cluster 5.44 96.1 -4.66 3.30
ab initio 5.39(a) 100.0(a) -4.51(b) 3.38(c)
experiment 5.43(d) 98.8(d) -4.63(d)
Summary
(a) Pesola, J.von Boehm, T.Mattila, and R.M.Nieminen, Phys.Rev.B 60,11 449 (1998). (b) X.-P. Li, D.M.Ceperley, and R.M.Martin, Phys.Rev.B 44, 10 929 (1991). (c) S.J.Clark and G.J.Ackland, Phys.Rev.B 48, 10 899 (1993). (d) Ch. Kittel, Introduction to Solid State Physics (Wiley, New York, 1996).
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1,0 1,5 2,0 2,5 3,0 3,5 4,0-0,05
0,00
0,05
0,10
0,15
0,20
0,25
0,30E
nerg
y (e
V)
Distance (A)
Korekčná funkcia v MNDOKorekčná funkcia v MNDO
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DO
S (
arb.
uni
ts)
Energy (eV)
Oxygen defectP.Ballo and L.Harmatha, Phys.Rev.B 68, 153201 (2003).
eVEE v 6.1 eVEE v 05.0
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B
O
C
A
defaults used first point
MOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDEN
A
B
C
O
defaults used first point
MOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDENMOLDEN
A centrum H centrumA centrum H centrum
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E(NO)=-2.87eV E(2NO)=-5.52eV
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