Abstract
The interaction of acetylene with the Ni 4 cluster is investigated by means of the ab initio MO method as a model for the adsorption on the Ni(111) surface. In the optimized structure of the acetylene-Ni 4 system, the C-C and Ni-C bond lengths and the C-C-H angle are 1.4 Å, 1.9 Å and 125 °, respectively. These values agree well with the corresponding values determined by UPS, ELS and LEED intensity analysis studies. The interaction between acetylene and the cluster in the chemisorption system is analyzed in terms of the orbital mixing, and the modes of charge transfer are concisely represented with the aid of the Interaction Frontier Orbitals.
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