Density-functional study of oxygen adsorption on Mo(112)
Adam Kiejna, R. M. Nieminen
Abstract
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the topmost row are favored for O adsorption at low and medium coverages. At about one monolayer coverage oxygen atoms prefer to adsorb in a quasi-threefold hollow sites coordinated by two first-layer Mo atoms and one second layer atom. The stability of a structural model for an oxygen-induced p(2× 3) reconstruction of the missing-row type is examined.
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