Abstract

A theoretical study on (ZrO2)n (n = 1-5) and Cu/ZrO2 oligomers is presented, DFT/B3LYP/6-31G** calculations along with Lanl2DZ pseudopotentials on metallic centers have been used to predict ionization potentials and electron affinities, chemical potentials and bandgaps indicating that the reactivity reaches reasonably constant values at n = 5. The effect of copper atoms adsorbed on (ZrO2)n is discussed and the reactivity of oligomers of ZrO2 and Cu/ZrO2 are compared, results indicate that Cu activates the systems by localizing the specific nucleophilic and electrophilic reactivity. © Springer-Verlag 2008.