Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 56: Oxide Surfaces I
O 56.7: Talk
Wednesday, March 13, 2013, 17:30–17:45, H45
Adsorption of Fe on Fe3O4(111) surfaces — Tomasz Pabisiak and •Adam Kiejna — University of Wroclaw, Institute of Experimental Physics, Poland
Iron oxides are abundant and important in many geochemical and environmental processes, and technological applications. The chemical reactivity of the oxide surface can be significantly modified by deposition of various species that leads to catalytic activity of such complex. We applied the spin-polarized density functional theory (DFT) and the DFT+U method, accounting for the effect of strong on-site Coulomb correlations, to study the submonolayer adsorption of Fe atoms on magnetite (111) surfaces. Adsorption on two stable terminations has been studied: one terminated with iron and the other with oxygen. We have found that the presence of Fe adatom induces large changes in the geometry of magnetite surface. Fe binds strongly to magnetite and the bonding to the O-terminated surface is distinctly stronger than that to the Fe-termination. Structural, electronic and magnetic properties of magnetite surface covered with iron and noble metals [1] are compared and discussed. Similarly as for clean magnetite surface, upon Fe adsorption DFT and DFT+U provide qualitatively similar surface geometries but they differ substantially in the prediction of the surface energetics.
[1] A. Kiejna, T. Ossowski, T. Pabisiak, Physical Review B 85 (2012) 125414.