Diffusion mechanism of Cu adatoms on a Cu(001) surface

Changyol Lee, G. T. Barkema, M. Breeman, Alfredo Pasquarello, Roberto Car

Research output: Contribution to journalArticlepeer-review

48 Scopus citations

Abstract

Ab initio calculations on surface diffusion of Cu adatoms on Cu(001) are presented. The hopping mechanism with a calculated energy barrier of 0.69 eV is found to be favorable over the exchange mechanism with 0.97 eV. We find from the geometry relaxations that adatoms are significantly attracted to the surface and push away nearest-neighbor atoms in the surface. Lateral relaxations of atoms in the surface are larger than vertical ones.

Original languageEnglish (US)
Pages (from-to)L575-L578
JournalSurface Science
Volume306
Issue number3
DOIs
StatePublished - Apr 10 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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