2007/12/21 by Claudia Benesch, C. Benesch, Benesch, Claudia +10
Chemistry · Engineering · Physics and Astronomy · #Electrochemical Analysis and Applications #FOS: Physical sciences #Molecular Junctions and Nanostructures #Other Condensed Matter (cond-mat.other) #Surface and Thin Film Phenomena #cond-mat.other
paper · pdf · doi:10.48550/arxiv.0712.3690
31 pages, 8 figures
arxiv created 2007/12/21 · openalex publication_date 2007/12/21 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and inelastic scattering theory to calculate transport properties. The extension of the methodology to describe hole transport through occupied molecular orbitals is discussed. The methodology is applied to molecular junctions where a benzene molecule is connected via alkanethiolate bridges to two gold electrodes. The results demonstrate that, depending on the coupling between the electronic π-system of the benzene ring and the gold electrodes, vibronic coupling may have a significant influence on the transport properties of the molecular junction.