Article ID Journal Published Year Pages File Type
9594838 Surface Science 2005 7 Pages PDF
Abstract
Oxygen adsorption on the W(1 1 2) surface has been simulated within DFT in local density approximation. It has been found that at 1 ML coverage, quasi threefold hollow sites, coordinated by two W atoms of the row and one W atom of the next layer, are favored for oxygen atoms. In contrast to the structures of oxygen on the Mo(1 1 2), p(1 × 1) oxygen structure on the W(1 1 2) surface at the one monolayer coverage is predicted. At a half monolayer coverage, preferred sites for oxygen adsorption are found to be the bridge-on-row sites, similarly to results for the p(2 × 1) oxygen structure on the Mo(1 1 2) surface, reported in recent VASP simulations. The stability of the W(1 1 2) surface under oxygen adsorption is discussed as well. The surface relaxation is accompanied by the redistribution of density of states, associated with transformations of surface states.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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