Molecular cluster theory of CO chemisorption on a nickel(100) surface

D. E. Ellis, E. J. Baerends*, Hirohiko Adachi, F. W. Averill

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

59 Scopus citations


Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of carbon monoxide on a (100) transition metal surface are presented. Energy levels and charge distribution for the CO: Ni5 cluster in C4v symmetry are obtained, and the variation of binding energies with height of the CO molecule above the surface of nickel is studied in detail. Comparison is made with experimental binding energy spectra and with the multiple-scattering results of Batra and Bagus. The redistribution in energy of free-atom valence levels is studied by means of local-densities-of-states diagrams.

Original languageEnglish (US)
Pages (from-to)649-667
Number of pages19
JournalSurface Science
Issue number2
StatePublished - May 1977

ASJC Scopus subject areas

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


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