DFT study of oxygen adsorption on W(1 1 2) surface

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 stru...

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Bibliographic Details
Published in:Surface science 2005-03, Vol.577 (2), p.229-235
Main Author: Yakovkin, I.N.
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
DFT
Exact sciences and technology
Low-index transition metal surfaces
Oxygen adsorption
Physics
Simulations
Tungsten
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Summary: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.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2005.01.008