Regensburg 2010 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 35: TR: Nanoelectronics III: Molecular Electronics 1
TT 35.5: Vortrag
Donnerstag, 25. März 2010, 15:00–15:15, H21
Ab-initio based modeling of electron-vibron effects in single-molecule junctions — •Dmitry A. Ryndyk and Klaus Richter — Institute for Theoretical Physics, University of Regensburg, Germany
We develop an approach for quantum transport in single-molecule junctions, combining an ab initio based many-body model and the techniques of nonequilibrium Green functions. In particular, we use DFT to determine relaxed molecular junction geometry and relevant vibronic modes, and semi-empirical or ab initio (Hartree-Fock based) atomistic calculations for relevant electronic states and the coefficients of electron-vibron interaction. Finally, this effective model is used for transport calculations. As an example, we apply the method to Pt-H2(O)-Pt junctions and Pt-oligophenyl-Pt junctions. We focus on the interplay of electron-vibron interaction and coupling to the leads, and on the effects of nonequilibrium vibrons. The results are compared with DFT+NGF approach and available experiments.