Identification of the Molecule-Metal Bonding Geometries of Molecular Nanowires

Abstract

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.

11 pages, 2 figures. To be published in Journal of Chemical Physics: http://jcp.aip.org/; http://jcp.aip.org/resource/1/jcpsa6/v134/i12/p121103_s1

References in corpus (5)

• Amine-Linked Single Molecule Circuits: Systematic Trends Across Molecular Families
• Vibronic effects on resonant electron conduction through single molecule junctions
• Single-Molecule Device Prototypes for Protein-Based Nanoelectronics: Negative Differential Resistance and Current Rectification in Oligopeptides
• Non-Local Conductance Modulation by Molecules: STM of Substituted Styrene Heterostructures on H-Terminated Si(100)
• Understanding the electroluminescence emitted by single molecules in scanning tunneling microscopy experiments

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