First principles slab calculations of the regular Cu/MgO(0 0 1) interface

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

Research output: Contribution to journalConference articlepeer-review

15 Scopus citations

Abstract

Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(001) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(001) interface.

Original languageEnglish
Pages (from-to)122-129
Number of pages8
JournalSurface Science
Volume566-568
Issue number1-3 PART 1
DOIs
StatePublished - 20 Sep 2004
EventProceedings of the 22nd European Conference on Surface Science - Prague, Czech Republic
Duration: 7 Sep 200312 Sep 2003

Keywords

  • Ab initio quantum chemical methods and calculations
  • Adhesion
  • Copper
  • Density functional calculations
  • Magnesium oxides

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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