Interaction between oxygens chemisorbed on nickel(001)surfaces

With tight-binding orbitals we construct a formalism for calculation of the interaction between chemisorbed atoms on transition metals. Varying the location of the adsorbed atoms makes possible comparison of interactions for various positions. This leads to conclusions about the interaction energy and dissociation energy between the adsorbates. We suggest that this work can be applied to the formation and breaking up of complicated molecules adsorbed on transition metal surfaces. We obtained a repulsive interaction energy of 0.011 Ryd. for the oxygen P(1x1) structure on Ni(001), a value which has not yet been measured by experiment. (Author)