Atomic and electronic structure of Cu clusters on MgO

V. Musolino, A. Selloni, R. Car

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

We have studied the structural and electronic properties of Cun (n ≤ 13) aggregates on defect-free MgO(100) using density functional theory. The calculations include full relaxation of the surface layer and of all adatoms. The preferred site of adsorption for the copper adatom is the oxygen site. Using the Perdew-Wang gradient corrected exchange correlation functional, we found the adsorption energy and distance to be 0.99 eV and 2.04 A, respectively. Binding occurs through Cu 3d-4s/O 2p band overlap. The saddle point for surface diffusion is the hollow site with a diffusion barrier of 0.45 eV. The adsorption energy per Cu atom decreases with increasing cluster size, while the Cu-Cu cohesive energy rapidly becomes more important than the adsorption energy. For n ≥ 5, three-dimensional cluster formation is preferred to two-dimensional coverage of the surface.

Original languageEnglish (US)
Pages (from-to)413-417
Number of pages5
JournalSurface Science
Volume402-404
DOIs
StatePublished - May 15 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

Keywords

  • Ab initio quantum chemical methods and calculations
  • Adhesion
  • Clusters
  • Copper
  • Density functional calculations
  • Growth
  • Low index single crystal surfaces
  • Magnesium oxides

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