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

A. Rosen; E. J. Baerends; D. E. Ellis

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

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

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	1031-1033
Number of pages	3
Journal	[No source information available]
Volume	2
State	Published - Jan 1 1977

ASJC Scopus subject areas

General Engineering

Cite this

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title = "MOLECULAR CLUSTER CALCULATIONS OF CO CHEMISORPTION ON A Ni(100) SURFACE.",

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.",

author = "A. Rosen and Baerends, {E. J.} and Ellis, {D. E.}",

year = "1977",

month = jan,

day = "1",

language = "English (US)",

volume = "2",

pages = "1031--1033",

journal = "[No source information available]",

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TY - JOUR

T1 - MOLECULAR CLUSTER CALCULATIONS OF CO CHEMISORPTION ON A Ni(100) SURFACE.

AU - Rosen, A.

AU - Baerends, E. J.

AU - Ellis, D. E.

PY - 1977/1/1

Y1 - 1977/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0017696377&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0017696377&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0017696377

VL - 2

SP - 1031

EP - 1033

JO - [No source information available]

JF - [No source information available]

ER -

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

Abstract

ASJC Scopus subject areas

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