Physics – Condensed Matter – Other Condensed Matter
Scientific paper
2007-12-21
Physics
Condensed Matter
Other Condensed Matter
31 pages, 8 figures
Scientific paper
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 $\pi$-system of the benzene ring and the gold electrodes, vibronic coupling may have a significant influence on the transport properties of the molecular junction.
Benesch Claudia
Čížek Martin
Domcke Wolfgang
Klimeš Jr. J.
Thoss Michael
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