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The interaction of xenon atoms with the TiO 2 (110) surface of rutile has been studied by density functional theory methods. Five different possible adsorption sites on the relaxed and clean TiO 2 (110) surface and on two different type of oxygen vacancies possible on this oxide substrate have been considered. In the case of the defect-free substrate, and when compared with a previous...
A theoretical study of the surface structural relaxation of the (0001) hematite is presented which explores the influence of the size of a slab model, the number of relaxed surface layers and various computational approaches, all of them based on density functional theory (DFT). Four different slab models including 9, 12, 15, and 18 layers were analyzed. In each model, sequences from 1 to 7 layers...
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