Chemisorptive bonding of carbon monoxide on nickel (001): Formulation and application of a new pseudofunctional electron muffin tin approach

The nature of chemisorptive bonding of carbon monoxide on single-crystal transition metal surfaces, particularly Ni(001) and Fe(110) is reviewed in terms of valence-level shifts in photoemission, characteristic stretching frequencies, two-dimensional electron-band structure and adsorbate-site location. The experimentally determined data for many of these parameters are critically compared to a first-principle, total-energy slab-calculation approach developed by the writers called the pseudo-functional (PSF) method and conclusions made on the microscopic parameters for CO chemisorption and chemical-bond formation.