Energetics, geometry and spin density of NO chemisorbed on Pt{111}

Ab initio total energy calculations using spin density functional theory with the generalised gradient approximation have been performed for NO chemisorption on Pt{111}. Chemisorbed NO loses its spin identity but induces some weak magnetic changes in the slab. At 0.25 ML coverage, NO is adsorbed upright with its molecular axis normal and with N close to the surface at all the high symmetry sites. The strength of the chemisorption bond is in the following order: fcc > hcp > bridge > > atop. The diffusion barriers from hcp to fee sites are 0.22 and 1.02 eV across the bridge and the atop sites, respectively. (C) 1998 Elsevier Science B.V.