application of density functional theory to scanning tunneling microscopy
DESCRIPTION
Application of Density Functional Theory to Scanning Tunneling Microscopy. Noel O’Boyle Han Vos Dublin City University. National Centre for Sensor Research. STM tip. Osmium (II/III) complex. Gold Surface. In situ Scanning Tunneling Microscopy. Counter. Reference. Bias voltage. - PowerPoint PPT PresentationTRANSCRIPT
Application of Density Functional Theory to Scanning
Tunneling Microscopy
Noel O’Boyle
Han Vos
Dublin City University
National Centre for Sensor Research
Gold Surface
STM tip
Osmium (II/III) complex
Cou
nter
Ref
eren
ceBias voltage
In situ Scanning TunnelingMicroscopy
Os
Cl N
N
N
N N
N
+
II
N
Os
Cl N
N
N N
N
+
II
[Os(bpy)2(P0P)Cl]+ [Os(bpy)2(P2P)Cl]+
[Os(bpy)2(P0P)Cl]+ [Os(bpy)2(P2P)Cl]+
DFT (B3LYP/LanL2DZ)
[O s I I(b p y ) 2 (P 0 P )C l] + [O s I I(b p y ) 2 (P 2 P )C l] +
L U M O L U M O
H O M O H O M O
[O s I I I(b p y ) 2 (P 0 P )C l] 2 + [O s I I I(b p y ) 2 (P 2 P )C l] 2 +
L U M O L U M O
H O M O H O M O
0.0 0.2 0.4 0.6 0.8 1.0
-9
-8
-7
-6
-5
-4
-3
0.0 0.2 0.4 0.6 0.8 1.0-10
-9
-8
-7
-6
-5
-4
-3
P2PP0P
Ene
rgy
(eV
)
Os P0P/P2P Cl bpy
HOMO HOMO
LUMO LUMO
[Os(bpy)2(P0P)Cl]+ [Os(bpy)2(P2P)Cl]+
0.0 0.2 0.4 0.6 0.8 1.0
-13
-12
-11
-10
-9
-8
-7
0.0 0.2 0.4 0.6 0.8 1.0-10
-9
-8
-7
-6
-5
-4
-3
OsIIIOsII
Ene
rgy
(eV
)
Os P0P Cl bpy
HOMO HOMO
LUMO
LUMO
-11
-10
-9
-8
-7
-6
-5
-4
-3
-2
Au Os
-10
-9
-8
-7
-6
-5
-4
-3
-2
En
erg
y (e
V)
Au
-10
-9
-8
-7
-6
-5
-4
-3
-2
Os
HOMO HOMO
HOMO
LUMO LUMO LUMO
Acknowledgements:SUSANA network Prof. Jens UlstrupProf. Han Vos Dr. Tim Albrecht