The bonding mechanism of NO to Cu(111) An ab initio molecular orbital cluster model study

Abstract

Abstract Ab initio self consistent field molecular orbital (SCF-MO) wavefunctions have been obtained and analyzed for the interaction of NO above a Cu(111) surface, modelled by a five-atom cluster. The analysis shows that the bond is ionic, with charge transfer from the metal to NO which is chemisorbed as NO−, and that bent orientations are preferred. The N-O stretching frequencies for the atop, bridge and three-fold (fcc) adsorption positions of this cluster have been obtained and related to those found for the species experimentally observed by HREELS in the NO/Cu(111) system.