Berlin 2012 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 13: Transport: Poster Session

TT 13.25: Poster

Monday, March 26, 2012, 15:00–19:00, Poster B

Charge transport in molecule-graphene nanojunctions using complex absorbing potentials — •Susanne Leitherer, Ivan Pshenichnyuk, Pedro B. Coto, and Michael Thoss — Institut für Theoretische Physik, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany

Charge transport in molecule-graphene nanojunctions is studied employing the Landauer formalism in combination with complex absorbing potentials (CAPs). Within this approach, the self-energies, which describe molecule-electrode coupling in an extended system, are obtained using absorbing potentials and finite graphene electrodes. The performance of different CAPs is discussed, including CAPs in polynomial form [1] as well as CAPs derived using the WKB approximation [2,3]. The method is applied to molecular junctions consisting of a pentacene molecule and a polyyne chain between graphene electrodes.

[1] A. Kopf and P. Saalfrank, Chem. Phys. Lett. 386, 17 (2004).

[2] D. E. Manolopoulos, J. Chem. Phys. 117, 9552 (2002).

[3] J. A. Driscoll and K. Varga, Phys. Rev. B 78, 245118 (2008).