Chlorine and oxygen adsorption on a silver surface: A molecular orbital study

Abstract

An ASED-MO (atom superposition and electron delocalisation molecular orbital) study of the binding, structure and reaction of atomic chlorine on a Ag(110) surface has been performed. The atomic oxygen adsorption, for which many information exists, constitutes a test case for the method. The molecular orbital analysis indicates that the oxygen atom is favored in the long bridge site, in agreement with experiments and other theoretical calculations. The binding energy is underestimated by about 1.3 eV for the large clusters. The atomic chlorine case which is still an unknown system appears to be unstable in the high symmetric sites (LB and 4-fold). The method predicts a Cl atom to bind in the short bridge position with a binding energy of about 1.5 eV.