Hartree–Fock study of adhesion and charge redistribution on the Ag/MgO (0 0 1) interface Academic Article uri icon

abstract

  • 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 O 2À ions associated with atomic polarization and charge redistribution in the metal planes are the dom-inant e€ects. The adhesion energy is enhanced by the interaction of the substrate Mg 2‡ ions with the surplus of electron density accumulated near the interatomic positions of the interfacial silver monolayer. Ó 2001 Elsevier Science B.V. All rights reserved.

publication date

  • June 20, 2001