Abstract
Calculations within the local density approximation are presented for the chemisorption of O 2 on Cu 7Cu 10 and a cluster model for the Cu(100) surface. The charge transfer from the copper atoms to the antibonding π g ∗ orbital of the oxygen molecule is investigated in terms of a partial density of state analysis. The copper 4p orbital is found to be of importance for the formation of the bond between metal and adsorbate. The calculations indicate that shell structure effects are of importance for the chemisorption on the clusters.
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