2011/03/11 by Firuz Demir, George Kirczenow · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Bridging (networking) #Electrode #Inelastic electron tunneling spectroscopy #Molecular Junctions and Nanostructures #Molecule #Nanowire #Organic Light-Emitting Diodes Research #Organic and Molecular Conductors Research #Quantum tunnelling #Scanning tunneling microscope #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.1063/1.3571473
published as J. Chem. Phys. 134, 121103 (2011) · 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
arxiv created 2011/03/11 · openalex publication_date 2011/03/23 · arxiv updated 2012/08/21 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.