Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 32: Poster: Solid-Liquid Interfaces
O 32.7: Poster
Dienstag, 19. März 2024, 18:00–20:00, Poster C
DFT study of S subsurface diffusion on c(2×2)-Br covered Ag(100) — •Sönke Buttenschön, Jannik Thomas, and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, 24098 Kiel, Germany
In their video-STM study of the diffusion of sulfur adatoms on c(2×2)-Br covered Ag(100), Rahn and Magnussen [1] have observed an astounding subsurface diffusion mechanism different from the Sad diffusion within the Br adlayer. They conclude that the S atoms can move within the top Ag layer underneath the c(2×2) halogen adsorbate layer. We have carried through density functional total-energy calculations with PWscf and PWneb from the Quantum ESPRESSO package [2] to examine the diffusion mechanism. The vacancy formation energy in the top Ag layer underneath the halogen away from, and close to the sulfur as well as energy barriers for various relevant elementary diffusion hops are presented.
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), project 504552981.
[1] B. Rahn, O. M. Magnussen, J. Am. Chem. Soc. 140, 9066 (2018).
[2] P. Giannozzi et al., J. Phys. Condens. Matter 21, 395502 (2009), ibid. 29, 465901 (2017).
Keywords: subsurface diffusion; surface diffusion; DFT calculations; NEB calculations; c(2x2)Br/Ag(100)