6533b85efe1ef96bd12bfaea
RESEARCH PRODUCT
Hartree–Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface
David FuksSimon DorfmanSimon DorfmanYuri F. ZhukovskiiAlex GordonEugene A. KotominEugene A. Kotominsubject
ChemistryHartree–Fock methodAb initioSurfaces and InterfacesElectronic structureCondensed Matter PhysicsSurfaces Coatings and FilmsIonChemical bondPhysisorptionAb initio quantum chemistry methodsChemical physicsMonolayerMaterials ChemistryPhysical chemistrydescription
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 2− 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 Mg 2+ ions with the surplus of electron density accumulated near the interatomic positions of the interfacial silver monolayer.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-06-01 | Surface Science |