Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 37: Posters: Plasmonics, Electronic Structure and Spin-Orbit Interaction, Semiconductor and Insulator Surfaces, Nanostructures
O 37.93: Poster
Dienstag, 1. April 2014, 18:30–22:00, P2
Ab initio transport calculations of copper junctions in the presence of hydrogen chloride — •Paul Schnäbele1, Richard Korytár1, Alexei Bagrets1, Axel Groß3, and Ferdinand Evers1,2 — 1Institute of Nanotechnology, Karlsruhe Institute of Technology, D-76344 Eggenstein-Leopoldshafen, Germany — 2Institute for Theoretical Condensed Matter Physics, Karlsruhe Institute of Technology, D-76131 Karlsruhe, Germany — 3Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany
Understanding nanoscale transport in the presence of a solvent is an important challenge in electrochemistry. To this end, we investigate transport properties of single-atom Copper junctions surrounded by hydrogen chloride. The components of this environment are partially adsorbed on the surface of the junction. In a first step we relax the geometry using density functional theory. (The chloride coverage is obtained from reference-calculations for flat surfaces [1].) This helps us to improve our understanding of the chemical bonds that occur in this situation. Furthermore, the optimized structure provides the basis for the investigation of transport properties. The calculations rely on a non-equilibrium Green’s function (NEGF) approach and are implemented in the AITRANSS package that is being developed in our group [2,3]. We show that the solvent has a significant impact on the transmission and density of states.
[1] T. Roman, A. Groß, Phys. Rev. Lett. 110, 156804 (2013)
[2] A. Arnold, F. Weigend, F. Evers, J. Chem. Phys. 126, 174101 (2007)
[3] A. Bagrets, J. Chem. Theory Comput. 9, 2801 (2013)