Localized orbital approach to chemisorption. II. H, O and CO on Ni and Pt (001)

For pt.I see ibid., vol.10, p.2083 (1977). A localized orbital method is used to calculate the covalent binding energy of H, O and CO overlayers in various sites on the (001) surface of Ni or Pt. All three adsorbates bind most strongly above four-fold hole sites, but for hydrogen, energy differences between alternative sites are particularly small ( approximately 0.1 eV on Pt). Local densities of states on the surface orbitals are presented and discussed in relation to photoemission spectra and the mechanism of chemisorptive bonding.