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

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

Access to Document

10.1016/0039-6028(77)90069-3

Fingerprint Dive into the research topics of 'Molecular cluster theory of CO chemisorption on a nickel(100) surface'. Together they form a unique fingerprint.

Cite this

Ellis, D. E., Baerends, E. J., Adachi, H., & Averill, F. W. (1977). Molecular cluster theory of CO chemisorption on a nickel(100) surface. Surface Science, 64(2), 649-667. https://doi.org/10.1016/0039-6028(77)90069-3

@article{7f0106f080514d6ebe86eb1833d47c31,

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.}",

year = "1977",

month = may,

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

language = "English (US)",

volume = "64",

pages = "649--667",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "2",

}

TY - JOUR

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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0345943408&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0345943408&partnerID=8YFLogxK

U2 - 10.1016/0039-6028(77)90069-3

DO - 10.1016/0039-6028(77)90069-3

M3 - Article

AN - SCOPUS:0345943408

VL - 64

SP - 649

EP - 667

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 2

ER -