ADSORPTION OF CO ON MODEL CLUSTERS SIMULATING THE NI(100) SURFACE, STUDIED BY MEANS OF THE LCGTO-LSD METHOD

Geometric, spectroscopic and magnetic properties of CO chemisorbed on Ni(100) surface have been obtained by spin-polarized linear combinatio ns of gaussian type orbital-model core potential-local spin density (L CGTO-MCP-LSD) computations by using the Ni9-CO cluster. The equilibriu m distance (1.701 angstrom) and vertical nu(Ni-C) and nu(C-O) vibratio nal frequencies (500 and 2180 cm-1, respectively) are in good agreemen t with the experimental ones (1.70-1.82 angstrom, 460 or 476 and 2069 cm-1, respectively). The results show that carbon monoxide adsorption leaves the bare cluster total spin magnetic moment unchanged, but indu ces appreciable reductions of the local atomic moment on the surface n ickel atoms.