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Application of Density Functional Theory to Scanning
Tunneling Microscopy
Noel O’Boyle
Han Vos
Dublin City University
National Centre for Sensor Research
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Gold Surface
STM tip
Osmium (II/III) complex
Cou
nter
Ref
eren
ceBias voltage
In situ Scanning TunnelingMicroscopy
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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]+
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[Os(bpy)2(P0P)Cl]+ [Os(bpy)2(P2P)Cl]+
DFT (B3LYP/LanL2DZ)
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[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
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[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
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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]+
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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
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-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
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Acknowledgements:SUSANA network Prof. Jens UlstrupProf. Han Vos Dr. Tim Albrecht