Hartree-Fock study of adhesion and charge redistribution on the Ag/MgO(001) interface

Ab initio study of the Ag/MgO(0 0 1) interfaces based on a quantitative analysis of the bonding in the interfacial region is provided in the framework of Hartree-Fock approach. We are describing the way interfacial electronic and other properties evolve as a function of metal coverage. General conclusion that could be drawn from our calculations is that chemical bond formation is not important for the Ag/MgO(0 0 1) perfect interface. Physisorption of Ag atoms over surface O2- ions associated with atomic polarization and charge redistribution in the metal planes are the dominant effects. The adhesion energy is enhanced by the interaction of the substrate Mg2+ ions with the surplus of electron density accumulated near the interatomic positions of the interfacial silver monolayer, (C) 2001 Elsevier Science B.V. All rights reserved.