Cluster model study of methoxy radical adsorption on the Cu (111) surface

Results of quantum density functional theory calculations on the adsorption of the methoxy radical on the Cu (111) metallic surface are reported. The metal surface is modeled by clusters of up to 7 atoms and the cluster size effect is discussed. It is found that the hollow site on the surface is the preferred site for adsorption and the C-O bond is quasi perpendicular to t he surface. The methyl group has a small barrier (5.5 kJ mol(-1)) for rotat ion around the C-O bond. The calculated vibrational frequencies of the adso rbed species are in good agreement with the experimental data available. (C ) 1999 Elsevier Science B.V. All rights reserved.