Regensburg 2002 – scientific programme

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SYQT: Quantentransport auf molekularen Skalen

SYQT 1: Quantentransport auf molekularen Skalen

SYQT 1.2: Talk

Monday, March 11, 2002, 11:30–11:45, H2

Electrical transport through single-molecule junctions: from molecular orbitals to conduction channels — •J. Heurich¹, J. C. Cuevas¹, W. Wenzel², and G. Schön^1,2 — ¹Institut für theoretische Festkörperphysik, Universität Karlsruhe, 76128 Karlsruhe, Germany — ²Forschungszentrum Karlsruhe, Institut für Nanotechnologie, 76021 Karlsruhe, Germany

We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in the electronic structure of the molecules and their local atomic environment. We demonstrate how conduction channels arise from the molecular orbitals and elucidate which specific properties of the individual orbitals determine their contribution to the current.