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O: Fachverband Oberflächenphysik

O 20: Poster Monday: Solid-Liquid Interfaces

O 20.9: Poster

Montag, 5. September 2022, 18:00–20:00, P4

DFT study of the interaction of Br and S adsorbates on the Ag(100) surface — •Sönke Buttenschön and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, 24098 Kiel, Germany

Adsorbate-adsorbate interactions on metal surfaces affect the adsorption and diffusion on surfaces and, in case of self-diffusion, the growth of surfaces. As a model system, the diffusion of S adatoms on halogen-covered Cu and Ag electrodes at electrochemical interfaces has been studied by O. Magnussen and his group [1]. Prerequisite for a theoretical analysis is an accurate quantitative description of the adsorbate-adsorbate interactions of the species involved. To this end we have carried through density-functional total-energy calculations of the Br-Br and S-Br interaction on Ag(100) using the codes PWscf and PWneb from the Quantum ESPRESSO package [2]. We observe that additional contributions to the interaction energy beyond the dipole-dipole interaction [3] need to be included, which are due to electronic and elastic mechanisms [4].

[1] B. Rahn, O. M. Magnussen, ChemElectroChem 5, 3073 (2018).

[2] P. Giannozzi et al., J. Phys. Condens. Matter 21, 395502 (2009), ibid. 29, 465901 (2017).

[3] T. Juwono et al., J. Electroanal. Chem. 662, 130 (2011).

[4] K. H. Lau, W. Kohn, Surface Science 75, 69 (1978). K. H. Lau, W. Kohn, Surface Science 65, 607 (1977).