Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions

Erpenbeck A, Haertle R, Thoss M (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Physical Review B American Physical Society

Book Volume: 91

Pages Range: 195418

Volume: 91

Issue: 19

Journal Issue: 19

DOI: 10.1103/PhysRevB.91.195418

Abstract

The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The latter mechanism leads to a direct coupling between different electronic states and is referred to as nonadiabatic electronic-vibrational coupling. Employing a perturbative nonequilibrium Green’s function approach, we study the influence of nonadiabatic electronic-vibrational coupling in model molecular junctions. Thereby, we distinguish between systems with well-separated and quasidegenerate electronic levels. The results show that the nonadiabatic electronic-vibrational interaction can have a significant influence on the transport properties. The underlying mechanisms, in particular the difference between nonadiabatic and adiabatic electronic-vibrational couplings, are analyzed in some detail.

Authors with CRIS profile

André Erpenbeck Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien Michael Thoss Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials

Involved external institutions

Georg-August-Universität Göttingen DE Germany (DE)

How to cite

APA:

Erpenbeck, A., Haertle, R., & Thoss, M. (2015). Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions. Physical Review B, 91(19), 195418. https://dx.doi.org/10.1103/PhysRevB.91.195418

MLA:

Erpenbeck, André, R. Haertle, and Michael Thoss. "Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions." Physical Review B 91.19 (2015): 195418.

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