Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 60: Solid-Liquid Interfaces: Structure, Spectroscopy, Reactions and Electrochemistry

O 60.8: Poster

Dienstag, 21. März 2017, 18:30–20:30, P2-OG2

DFT study of the diffusion of S on a Br-precovered Cu(100) surface — •Lukas Deuchler1, Eckhard Pehlke1, Björn Rahn2, and Olaf Magnussen21Institut für Theoretische Physik und Astrophysik, CAU Kiel. Germany — 2Institut für Experimentelle und Angewandte Physik, CAU Kiel. Germany.

Diffusion at electrochemical interfaces is a decisive factor for, e.g., metal electrodeposition using halide ion containing electrolytes [1]. The modification of surface diffusion energy barriers due to an applied sample potential has been ascribed to the interaction of the electric dipole moment of the system with the electric field at the surface [1,2]. The diffusion of Sulfuric tracer adatoms on Cu(100) surfaces has been investigated using video-STM. On the c(2x2)Cl/Cu(100) [3] and on the c(2x2)Br/Cu(100) surface, S-adatoms respond qualitatively differently to the applied sample potential, i.e. by a decrease or an increase of the hopping rate of the S adatom. Density-functional total-energy calculations with VASP [4] for the diffusion path suggest a possible explanation to this unexpected experimental observation. We note that our theoretical analysis is based on former theoretical research on S/c(2x2)Cl/Cu(100) diffusion by J. Stremme and A. Franke [5,6].

[1] M. Ruge et al. , Phys. Rev. Lett. 112, 055503 (2014).

[2] M. Giesen et al., Surf. Sci. 595, 127 (2005).

[3] T. Tansel, O. Magnussen, Phys. Rev. Lett. 96, 026101 (2006).

[4] See //www.vasp.at.

[5] J. Stremme, A. Franke, private communication.

[6] J. Stremme, Diplomarbeit 2009, Universität Kiel.

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