This document summarizes research applying density functional theory to scanning tunneling microscopy. It studies osmium complexes deposited on a gold surface, comparing the electronic structures of [Os(bpy)2(P0P)Cl]+ and [Os(bpy)2(P2P)Cl]+. DFT calculations reveal that the LUMO and HOMO energies differ, with the P2P complex having deeper lying orbitals. STM images also show differences in the apparent heights, consistent with the DFT results.
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DFT Modeling of Osmium Complexes for STM Imaging
1. Application of Density
Functional Theory to Scanning
Tunneling Microscopy
Noel O’Boyle
Han Vos
Dublin City University
National Centre for Sensor Research
2. In situ Scanning Tunneling
Microscopy
Reference
Counter
Bias voltage
STM tip
Osmium (II/III) complex
Gold Surface
3. +
+
N N
N N
II
II Os
Os N N
N N
Cl N
Cl N
N
N
[Os(bpy)2(P0P)Cl]+ [Os(bpy)2(P2P)Cl]+