Electrical transport through single-molecule junctions: from molecular orbitals to conduction channels

Abstract

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.

Revtex4, 4 pages, 4 figures. Version with color figures in http://www-tfp.physik.uni-karlsruhe.de/~cuevas/Publications.html

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• Electron transmission through molecules and molecular interfaces
• Driving current through single organic molecules
• Fullerene-based molecular nanobridges: A first-principles study

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