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By simulating the dissociation of O2 molecules on the Be(0001) surface usingthe first-principles molecular dynamics approach, we propose a new atomisticmodel for the surface oxidation of sp metals. In our model, only thedissociation of the first oxygen molecule needs to overcome an energy barrier,while the subsequent oxygen molecules dissociate barrierlessly around theadsorption area. Consequently, oxide islands form on the metal surface, andgrow up in a lateral way. We also discover that the firstly dissociated oxygenatoms are not so mobile on the Be(0001) surface, as on the Al(111) surface. Ouratomistic model enlarges the knowledge on metal surface oxidations by perfectlyexplaining the initial stage during the surface oxidation of Be, and might beapplicable to some other sp metal surfaces.

Activated O2 dissociation and formation of oxide islands on the Be(0001) surface: Another atomistic model for metal oxidation