Molybdenum surfaces attract substantial current interest because of
their important applications and fundamental properties.
Mo is one of the most interesting catalysts for its various oxidation states
and a wide range of chemical reactivity. Oxidation of Mo strongly alters the dissociative adsorption of several molecules.
In this work atomic oxygen adsorption on the Mo(112)
surface has been investigated by means of first-principles total energy calculations. The stability of different sites and configurations of O adatoms
is explored. Among the variety of possible
adsorption sites it was found that the bridge sites between two Mo atoms
of the top 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. Thus, a site exchange transition from bridge to
quasi-threefold hollow sites is predicted. The structure and stability of an oxygen-induced p(2 x 3) reconstruction of the missing-row type is examined and discussed.

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