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Abstract
The chemisorption of atomic oxygen on Al clusters, sections of the Al(111) surface containing up to 49 Al atoms, has been investigated by means of a modified version of the INDO method. The study has shown that the bonding between oxygen and the Al(111) surface is very strong and of basically local nature. The interaction proceeds through three steps: the formation of a chemisorbed overlayer, the overcoming of an energy barrier, and the incorporation of the oxygen atom in cavities below the surface. The reconstruction of the metal surface occurring when oxygen penetrates the top layer of the cluster greatly reduces the energy barrier to surface penetration.
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