Dresden 2014 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 101: Transport - Poster Session
TT 101.21: Poster
Donnerstag, 3. April 2014, 15:00–19:00, P2
Ab-initio phonon transport through single-molecule junctions — •Jan Klöckner1, Robert Goßman1, Thomas Hellmuth2, Marius Bürkle3, and Fabian Pauly1 — 1Department of Physics, University of Konstanz, Germany — 2Institut für Theoretische Festkörperphysik, Karlsruhe Institute of Technology, Germany — 3National Institute of Advanced Industrial Science and Technology, Tsukuba, Japan
We study the phononic contribution to thermal transport in single-molecule junctions. For this purpose we determine contact geometries and force constants on the level of density functional theory. The phonon transport is computed in the harmonic approximation by use of Green's function techniques. We study the following two basic problems: (i) Length-dependent transport and (ii) quantum interference effects. For (i) we study Au-alkane-Au junctions of varying molecular length. In (ii) we consider para- and meta-coupled Au-benzene-Au contacts to search for the phononic analogon of destructive electronic interference.