Regensburg 2004 – wissenschaftliches Programm
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SYOH: Organic and Hybrid Systems for Future Electronics
SYOH 5: Poster
SYOH 5.59: Poster
Donnerstag, 11. März 2004, 18:00–21:00, B
Nonequilibrium-Transport through Metallic Point Contacts and Single-Molecule Junctions — •Fabian Pauly1, J. Heurich1, J.C. Cuevas1, W. Wenzel2, and Gerd Schön1,2 — 1Institut für Theoretische Festkörperphysik, Universität Karlsruhe, 76128 Karlsruhe, Germany — 2Institut für Nanotechnologie, Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany
The future of molecular electronics depends crucially on our understanding of the transport mechanism in single-molecule junctions. From the theoretical point of view an important problem, not yet fully solved, is the way of dealing with the high voltage applied in the experiments. Building upon traditional quantum-chemistry density functional calculations, we extend our method [1,2] to compute ab initio current-voltage characteristics of molecular devices. We show our first results on the bias-dependent conductance of metallic point contacts, illustrating the predictive power of the developed method.
[1] J. Heurich, J.C. Cuevas, W. Wenzel, G. Schön, Phys. Rev. Lett. 88, 256803 (2002)
[2] J.C. Cuevas, J. Heurich, F. Pauly, W. Wenzel, G. Schön, Nanotechnology 14 (2003)