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


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

Bibliographical note

Funding Information:
Authors are indebted to A.M. Stoneham and E. Heifets for stimulating discussions. S.D. is thankful to D.E. Ellis for kind hospitality and fruitful discussions. This study was partly supported by the Latvian Research Council (grant no. 96.666 to Y.Z. and E.K.). S.D. acknowledges the support of the Israel Ministry of Absorption.


  • 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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