•F. Pauly1, J. Heurich1, J.C. Cuevas1,
W. Wenzel2 und Gerd Schön1,2
1Institut für Theoretische Festkörperphysik, Universität
Karlsruhe, 76128 Karlsruhe, Germany
2Forschungszentrum Karlsruhe, Institut für Nanotechnologie,
76021 Karlsruhe, Germany
The recent advances in nanofabrication have triggered the hope that
electronic devices can be shrunk down to the single-molecule scale. However
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. We present here
the basic ideas on how to compute the non-equilibrium transport properties
of single-molecule junctions. 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 functional organic molecules, which are promising
candidates for nanoelectronic components.