Physics – Chemical Physics
Scientific paper
2011-03-11
Physics
Chemical Physics
11 pages, 2 figures. To be published in Journal of Chemical Physics: http://jcp.aip.org/
Scientific paper
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively for more than a decade. However the experimental determination of the bonding geometry between the molecule and electrodes has remained elusive. Here we demonstrate by means of ab initio calculations that inelastic tunneling spectroscopy (IETS) can determine these geometries. We identify the bonding geometries at the gold-sulfur interfaces of propanedithiolate molecules bridging gold electrodes that give rise to the specific IETS signatures that were observed in recent experiments.
Demir Firuz
Kirczenow} George
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