Journal
PHYSICAL REVIEW LETTERS
Volume 92, Issue 17, Pages -Publisher
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.92.176104
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We propose an atomistic model for the nucleation of aluminum oxide on the Al(111) surface derived from first principles molecular dynamics simulations. The process begins with the dissociative adsorption of O-2 molecules on the metal surface, which occurs via a hot-atom mechanism driven by the partial filling of the sigma* antibonding molecular orbital of O-2. During the subsequent hyperthermal motion, O atoms can be spontaneously incorporated underneath the topmost Al surface layer, initiating the nucleation of the oxide far below the saturation coverage of one (1x1) O adlayer.
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