Abstract
The adsorption of atomic hydrogen, methylidyne, methylene and methyl on the (111) surface of nickel is treated using a many-electron embedding theory to describe bonding, modelling the lattice as a 28-atom, three-layer cluster. Ab initio valence orbital configuration interaction (multiple parent) calculations carried out on a local surface region permit an accurate description of bonding at the surface. All adsorbed species are found to bind strongly to the Ni(111) surface at three-fold and bridge sites with adsorption energies ranging from 1.5 to 3.1 eV. Atop Ni adsorption sites have significantly higher energy. Bond lengths, angles and vibrational frequencies for adsorbates on the surface are calculated. The geometries of the adsorbed species and the nature of the bonding to the surface are discussed.
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