Dresden 2003 – scientific programme

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DY: Dynamik und Statistische Physik

DY 46: Poster

DY 46.96: Poster

Thursday, March 27, 2003, 15:30–18:00, P1

Computer simulations of electronic charge transport in nano wires — •Markus Dreher and Peter Nielaba — Lehrstuhl für Theoretische Physik, Fachbereich Physik, Universität Konstanz, D-78457 Konstanz, collaboration with Jan Heurich and Carlos Cuevas (Universität Karlsruhe)

With a molecular dynamic simulation we calculated the structure of gold nano contacts which were pulled apart [1]. In order to prevent heating up the system during the stretching process we established a Nosé-Hoover thermostat. The gold atoms are interacting via an effective-medium-theory-potential incorporating many body effects [2]. The formation of single atom chains was observed.

The current through such systems was calculated [1] in collaboration with Heurich and Cuevas with a tight-binding model and is in good agreement with experimental data.

[1] M. Dreher, Diplomarbeit, Konstanz, 2002

[2] K. Jacobsen et al., A semi-empirical effective medium theory for metals and alloys, Surface Science, 366, 394 (1996)