Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 49: Metal Substrates: Structure, Adsorption and Growth

O 49.2: Poster

Tuesday, March 8, 2016, 18:15–20:30, Poster E

DFT-based survey of site dependent interaction of halogen atoms with the (001) surfaces of Cu, Ag, and Au — •Alexandra C. Dávila, Lukas Deuchler, Sönke Buttenschön, and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel

Diffusion at electrochemical interfaces is a decisive factor for, e.g., metal electrodeposition using halogen ion containing electrolytes [1]. The potential dependent growth has been ascribed to the variation of activation energy barriers due to the interaction of adsorbate-induced electric dipoles with the electric field at the surface [1,2]. In order to identify trends that may be relevant for the diffusion of halogen atoms on coinage metal (001) surfaces, we present a survey based on density functional total energy calculations with VASP [3,4] for the potential energy surface calculated for particular geometries corresponding to halogen atoms at the hollow, bridge, and top sites, and the associated electric dipole moments. Results both for separated halogen atoms and for coverage Θ = 0.5 are compared to DFT data from the literature, e.g. Ref. [5].

[1] M. Ruge, F. Golks, J. Zegenhagen, O.M. Magnussen, J. Stettner, Phys. Rev. Lett. 112, 055503 (2014).

[2] M. Giesen, G. Beltramo, S. Dieluweit J. Müller, H. Ibach, W. Schmickler, Surf. Sci. 595, 127 (2005).

[3] G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994).

[4] //www.vasp.at.

[5] A. Migani, F. Illas, J. Phys. Chem B 110, 11894 (2006).