Molecular cluster theory for chemisorption of first row atoms on nickel (100) surfaces

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

147 Scopus citations


Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of first row atoms on Ni(100) surfaces are presented. Energy levels and ground state charge distributions for XNiS clusters with the adatom X = H, C, N, O located in C4 V symmetry at a fixed height of h = 2.0 au above the surface are given. The variation of properties with h was studied in detail for the case of oxygen. Theoretical results compare rather well with experimental photoelectron and energy loss data. Local-densities-of-states diagrams are used to clarify the interaction between adsorbate levels and metal conduction bands.

Original languageEnglish (US)
Pages (from-to)497-510
Number of pages14
JournalSurface Science
Issue number2
StatePublished - 1976

ASJC Scopus subject areas

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


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