Identification of the Molecule-Metal Bonding Geometries of Molecular Nanowires

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 electro...

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Bibliographic Details
Published inarXiv.org
Main Authors Demir, Firuz, Kirczenow, George
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 11.03.2011
Subjects
Chemical bonds
Electrodes
Gold
Metal bonding
Nanowires
Organic chemistry
Physics - Chemical Physics
Physics - Materials Science
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1103.2378