Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 7: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale
O 7.3: Vortrag
Montag, 31. März 2014, 11:15–11:30, TRE Ma
Elasticity changes in molecular junctions under bias: an ab-initio study — •Clotilde S. Cucinotta1, Meilin Bai1,2, Ivan Rungger1, Shmin Hou2, and Stefano Sanvito1 — 1School of Physics and CRANN, Trinity College Dublin, College Green, Dublin 2, Ireland — 22Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China
Non-conservative current induced forces are at the origin of a rich variety of dynamical processes, including vibrations, rotations, phonon energy flow, desorption and reactions. The ability to simulate these phenomena paves the way for crucial advances in interface physics and in molecular electronics. New insights into how the presence of non-conservative forces can affect the vibrational spectrum of prototypic Au-H2-Au nano-junctions are obtained by the Non Equilibrium Green Functions approach combined with Density Functional Theory as implemented in the Smeagol code [1]. The modification of the phonon spectrum of the junction in the presence of an external bias is for the first time analysed, in terms of charge redistribution caused by the electron flow, potential drop and differences in an average distance collective variable. Phonon modes changes are related to a change in bias of some of the elastic constants.The importance of electric field vs. current effects is compared. The elasticity changes of the molecular junction with bias are interpreted in terms of the current flowing through the system. [1] http://www.smeagol.tcd.ie/SmeagolDownloads.htm.