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

D. E. Ellis; E. J. Baerends; Hirohiko Adachi; F. W. Averill

doi:10.1016/0039-6028(77)90069-3

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

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

59 Scopus citations

Abstract

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 C_4v 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 language	English (US)
Pages (from-to)	649-667
Number of pages	19
Journal	Surface Science
Volume	64
Issue number	2
DOIs	https://doi.org/10.1016/0039-6028(77)90069-3
State	Published - May 1977

ASJC Scopus subject areas

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

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10.1016/0039-6028(77)90069-3

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title = "Molecular cluster theory of CO chemisorption on a nickel(100) surface",

abstract = "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.",

author = "Ellis, {D. E.} and Baerends, {E. J.} and Hirohiko Adachi and Averill, {F. W.}",

note = "Funding Information: t Research supported in part by the Air Force Office of Scientific Research, and the National Aeronautics and Space Administration. * Fulbright-Hayes Senior Research Scalar. tt Present address. ** Author to whom requests for reprints should be made.",

year = "1977",

month = may,

doi = "10.1016/0039-6028(77)90069-3",

language = "English (US)",

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T1 - Molecular cluster theory of CO chemisorption on a nickel(100) surface

AU - Ellis, D. E.

AU - Baerends, E. J.

AU - Adachi, Hirohiko

AU - Averill, F. W.

N1 - Funding Information: t Research supported in part by the Air Force Office of Scientific Research, and the National Aeronautics and Space Administration. * Fulbright-Hayes Senior Research Scalar. tt Present address. ** Author to whom requests for reprints should be made.

PY - 1977/5

Y1 - 1977/5

N2 - 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.

AB - 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.

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JO - Surface Science

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

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