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Phys Rev Lett. 2009 Apr 10;102(14):146801. Epub 2009 Apr 7.

Vibrational nonequilibrium effects in the conductance of single molecules with multiple electronic states.

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Department Chemie, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany.


Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of vibronic emission and absorption processes, which influence the conductance properties and mechanical stability of single-molecule junctions profoundly. Employing a master equation and a nonequilibrium Green's function approach, these processes are analyzed in detail for a generic model of a molecular junction and for benzenedibutanethiolate bound to gold electrodes.

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