Adsorption of N 2, CO and NO on Fe(111) surface model calculation by DV-Xα method

Abstract

The dissociation processes of N 2, CO and NO molecules adsorbed on Fe(111) surface were studied by taking various cluster models and by using the DV-Xα method. The difference in energy level of the valence orbitals is sensitive to the models as well as the species of the adsorbate, the latter of which agrees well with experimental results. The level spacings, the bonding character and the condition of activation are discussed in terms of the recombination of the molecular orbitals. The adsorbate-substrate bonding strengths are visualized from the contour map. The “flat lying bridge” molecule is the most activated among the models.