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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.