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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2009.09.14-18

Unraveling electron correlation effects in molecular wires by precise comparison to ab-initio theory

S. Tautz, C. Toher , R. Temirov , F. Pump , O. Neucheva, G. Cuniberti, and M. Rohlfing

International CECAM-Workshop Quantum Transport on the Molecular Scale

2009.09.14-18; Bremen, Germany

Any progress towards the vision of molecular electronics requires a thorough understanding of current conduction through molecules. For this reason, a lot of effort has been focused recently on transport experiments in metal/molecule/metal-junctions. To describe the conduction through a molecule theoretically from first principles, two demanding quantum mechanical problems have to be solved at the same time (and self-consistently): the geometric and electronic structures of the junction, and the non-equilibrium current between two biased reservoirs across the molecular bridge. Only if calculations on both accounts agree with experimental findings, a correct description of the junction in question has been obtained. Unfortunately, most transport experiments to date do not allow the structural characterization of the junction independent of its transport properties, rendering the interpretation of the corresponding transport experiments inconclusive. In this contribution we address this fundamental problem of molecular electronics and present a comparison of ab-initio calculations with experiment [1], simultaneous and independent with respect to transport and structure [2].

[1] R. Temirov, A.C. Lassise, F. Anders, F.S. Tautz. Kondo eect by controlled cleavage of a single molecule contact. Nanotechnology 19, 065401 (2008).
[2] F. Pump, R. Temirov, O. Neucheva, S. Soubatch, F.S. Tautz, M. Rohlng and G. Cuniberti. Quantum transport through STM-lifted single PTCDA molecules. Appl. Phys. A 93, 335, (2008).

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