Dresden 2017 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 40: Transport: Molecular Electronics and Photonics (jointly with CPP, HL, MA, O)

TT 40.8: Talk

Wednesday, March 22, 2017, 11:30–11:45, HSZ 201

Theoretical study of current-induced bond rupture in molecular junctions — •André Erpenbeck, Christian Schinabeck, Lukas Götzendörfer, and Michael Thoss — Institut für Theoretische Physik und Interdisziplinäres Zentrum für Molekulare Materialien (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany

Electronic-vibrational coupling in charge transport through single molecule junctions may result in current-induced bond rupture and is thus an important mechanism for the stability of the junction. In this contribution, we demonstrate how the hierarchical quantum master equation (HQME) theory in combination with the quasi-classical Ehrenfest approach for the nuclear degrees of freedom can be used to simulate current-induced bond rupture in single molecule junctions. Employing generic models for molecular junctions with dissociative nuclear potentials, we analyze the underlying mechanisms. In particular, we investigate the dependence of the current, the population and the dissociation probability on the model parameters. In addition, we validate the quasi-classical Ehrenfest approach using numerically exact results obtained by the HQME method [1] for a model comprising one harmonic vibrational mode.

[1] C. Schinabeck, A. Erpenbeck, R. Härtle, M. Thoss, Phys. Rev. B 94, 201407(R) (2016)