Influence of vibrations on electron transport through nanoscale contacts
Influence of vibrations on electron transport through nanoscale contacts
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2013
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Viljas, Janne K.
Weigend, Florian
Schön, Gerd
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In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative of the Kohn-Sham operator with respect to nuclear displacements with coupled-perturbed Kohn-Sham theory to determine the derivative of the electronic density matrix. This allows us to efficiently compute accurate electron-vibration coupling constants. We apply our approach to describe inelastic electron tunneling spectra of metallic and molecular junctions. A gold junction bridged by an atomic chain is used to validate the developed method, reproducing established experimental and theoretical results. For octane-dithiol and octane-diamine single-molecule junctions we discuss the influence of the anchoring group and mechanical stretching on the inelastic electron tunneling spectra.
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BÜRKLE, Marius, Janne K. VILJAS, Thomas J. HELLMUTH, Elke SCHEER, Florian WEIGEND, Gerd SCHÖN, Fabian PAULY, 2013. Influence of vibrations on electron transport through nanoscale contactsBibTex
@unpublished{Burkle2013Influ-26556, year={2013}, title={Influence of vibrations on electron transport through nanoscale contacts}, author={Bürkle, Marius and Viljas, Janne K. and Hellmuth, Thomas J. and Scheer, Elke and Weigend, Florian and Schön, Gerd and Pauly, Fabian} }
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