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 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.
Original language | English |
---|---|
Pages (from-to) | 66-72 |
Number of pages | 7 |
Journal | Surface Science |
Volume | 482-485 |
Issue number | PART 1 |
DOIs | |
State | Published - 20 Jun 2001 |
Keywords
- Ab initio quantum chemical methods and calculations
- Adhesion
- Magnesium oxides
- Silver
- Surface thermodynamics (including phase transitions)
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry