MOLECULAR CLUSTER CALCULATIONS OF CO CHEMISORPTION ON A Ni(100) SURFACE.

A. Rosen*, E. J. Baerends, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Self-consistent Hartree-Fock-Slater molecular cluster calculations for the chemisorption of carbon monooxide on a Ni(100) surface are presented. In earlier calculations of this type the CO molecule has been assumed to be chemisorbed in a hollow position of C//4//v symmetry. EELS experiments performed by Andersson show however that CO is linearly bonded to the Ni atoms. The variation of the energy levels, binding energies with the height of the CO molecule above the nickel surface is calculated in this type of bonding for the clusters NiCo and Ni//5CO. Comparison is made with experimental photoelectron spectra and theoretical calculations assuming the hollow position of the CO molecule.

Original languageEnglish (US)
Pages (from-to)1031-1033
Number of pages3
Journal[No source information available]
Volume2
StatePublished - Jan 1 1977

ASJC Scopus subject areas

  • Engineering(all)

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