Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

David Fuks, Yuri F. Zhukovskii*, Eugene A. Kotomin, Donald E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

In order to understand the difference in metallic film growth modes on perfect and defective oxide substrates, we have combined ab initio B3LYP periodic calculations on the slab models of the corresponding Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. For a defectless magnesia surface, we confirm the experimentally observed submonolayer growth of 3D metallic islands (Ag possesses a higher trend than Cu). Formation of Fs centers (neutral O vacancies) on the substrate markedly enhances metal atom adsorption as compared to physisorption over regular sites on a defect-free substrate. For the first time, we predict that the presence of these surface defects (beginning with concentrations of 5% for Cu and 22% for Ag) can stimulate the growth of uniform 2D metallic sublayers.

Original languageEnglish (US)
Pages (from-to)L99-L104
JournalSurface Science
Volume600
Issue number9
DOIs
StatePublished - May 1 2006

Keywords

  • Ab initio calculations
  • Ag and Cu adsorbates
  • Defective MgO substrate
  • Metal film growth
  • Statistical thermodynamics approach

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study'. Together they form a unique fingerprint.

Cite this