Abstract
Molecular oxygen chemisorption on copper clusters has been studied using a jellium description of the clusters. Calculations were performed in the framework of the local spin density approximation and the density was expanded according to the MOLCAO method. To evaluate the applicability of this approach, a comparison was made with results from first-principle calculations. Electronic shells effects are reported for chemisorption energies and oxidation-induced shifts in ionization potentials. The results are consistent with experimental data regarding reactivity properties as well as change in ionization potentials upon oxidation.
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