It was shown how surface defects, especially Fs0 and Vs0 centres, could play a major role in the adhesion of Ag (at 1:4 and 1:1 coverages) to the MgO (100) surface. The present calculations involved a periodic (slab) model and an ab initio Hartree-Fock approach, with a posteriori electron correlation corrections. It was thereby possible to analyse the interatomic bond populations, effective charges and multipole moments of ions; together with the interface binding energy and the equilibrium distances. Both surface defects caused a marked redistribution of the electron density, which increased the binding energy of metal atoms by more than an order of magnitude. This implied the occurrence of a radiation-induced strengthening of metal adhesion on oxide substrates and clarified the defect mechanisms in nucleating film growth. These atomistic predictions were compared with the results of simpler methods which could be applied to complex and technologically interesting systems. There was a good general agreement with the image-interaction model. The differences arose partly from the differing treatments of dispersion, and partly from a subtle but significant charge redistribution in the Ag. Furthermore, a simple Born-Haber analysis of charge transfer was consistent with several cases which were predicted by the atomistic calculations.

Modelling of Silver Adhesion on MgO(100) Surface with Defects. Y.F.Zhukovskii, E.A.Kotomin, P.W.M.Jacobs, A.M.Stoneham, J.H.Harding: Journal of Physics - Condensed Matter, 2000, 12[1], 55-66