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Communication: Identification of the molecule–metal bonding geometries of molecular nanowires
1.For a review see G. Kirczenow, The Oxford Handbook of Nanoscience and Technology: Volume 1: Basic Aspects (Oxford University Press, Oxford, UK, 2010), Chap. IV.
8.The GAUSSIAN 09 Revision: A.02 code was used with the B3PW91 hybrid functional and Lanl2DZ basis. The functional PBE0(PBE1PBE) was used for comparison.
14. YAEHMOP numerical package by G. A. Landrum and W. V. Glassey, Source-Forge, Fremont, California, 2001.
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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 goldelectrodes that give rise to the specific IETS signatures that were observed in recent experiments.
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