Hartree-Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

Yuri F. Zhukovskii, Eugene A. Kotomin, David Fuks, Simon Dorfman, Alex Gordon

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


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 languageEnglish
Pages (from-to)66-72
Number of pages7
JournalSurface Science
Issue numberPART 1
StatePublished - 20 Jun 2001


  • 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


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