Abstract
Using an ab initio all-electron local-spin-density method, we have performed a comparative study of the interaction of an oxygen molecule with the surfaces of a small copper cluster and a small nickel cluster. On copper, we find two stable molecularly chemisorbed states. On nickel, no such state is found. A detailed investigation of the origin of these qualitative differences shows that the empty d-states of nickel play an active role in the interaction. The results of the calculation demonstrate that for a proper description of the interaction of molecules with a transition metal surface, it is necessary to explicitly include the d-electrons in the electronic wavefunction of the cluster.
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