Physics – Condensed Matter – Materials Science
Scientific paper
2010-02-04
Phys. Rev. B 82, 073406 (2010)
Physics
Condensed Matter
Materials Science
5 pages, 4 figures
Scientific paper
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of the first oxygen molecule needs to overcome an energy barrier, while the subsequent oxygen molecules dissociate barrierlessly around the adsorption area. Consequently, oxide islands form on the metal surface, and grow up in a lateral way. We also discover that the firstly dissociated oxygen atoms are not so mobile on the Be(0001) surface, as on the Al(111) surface. Our atomistic model enlarges the knowledge on metal surface oxidations by perfectly explaining the initial stage during the surface oxidation of Be, and might be applicable to some other sp metal surfaces.
Yang Yu
Zhang Ping
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