Abstract
Abstract We performed density functional theory calculations of an oxygen adsorption on a Fe(110) surface to examine structural, electronic, and magnetic properties of O/Fe(110) systems. Oxygen adsorption in different on-surface sites was considered for O coverages varying between a 1/4 and 1 monolayer (ML). It has been found that an oxygen adsorption in long bridge sites is less favorable than in pseudo threefold hollow sites, although at low coverage (1/4 ML) the adsorption in both sites is nearly degenerated in energy. At higher coverages, oxygen atoms markedly prefer to bind in pseudo threefold coordinated hollows. This is in contrast to the experiments which suggested that the long bridge sites are most stable, and to earlier theoretical studies which reported the threefold coordinated hollow sites to be unstable. We show that the preference for an oxygen adsorption in the threefold hollow sites which results from calculations presented in this work can be reconciled with experimental observations of low-coverage adsorption of O in long bridge sites. Consequences of this change in the order of the stability of on-surface sites for the O atoms adsorption in subsurface sites at the O-precovered Fe(110) surface are briefly discussed.
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