Ab initio investigation of methyl adsorption on Ni(111)

Journal article, 1988

Single reference CI calculations have been performed to investigate the adsorption of methyl on Ni(111) using clusters as models for the surface. Methyl is adsorbed in the threefold hollow position. The calculated symmetric C-H stretching frequency is in reasonable agreement with experiment. The lowering of the C-H frequency is explained by the large charge transfer from the surface to methyl.