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

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

doi:10.1016/0039-6028(76)90485-4

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

Physics and Astronomy

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

147 Scopus citations

Abstract

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 XNi_S clusters with the adatom X = H, C, N, O located in C_{4 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 language	English (US)
Pages (from-to)	497-510
Number of pages	14
Journal	Surface Science
Volume	58
Issue number	2
DOIs	https://doi.org/10.1016/0039-6028(76)90485-4
State	Published - 1976

ASJC Scopus subject areas

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

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title = "Molecular cluster theory for chemisorption of first row atoms on nickel (100) surfaces",

abstract = "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.",

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

year = "1976",

doi = "10.1016/0039-6028(76)90485-4",

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journal = "Surface Science",

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TY - JOUR

T1 - Molecular cluster theory for chemisorption of first row atoms on nickel (100) surfaces

AU - Ellis, D. E.

AU - Adachi, Hirohiko

AU - Averill, F. W.

PY - 1976

Y1 - 1976

N2 - 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.

AB - 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.

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U2 - 10.1016/0039-6028(76)90485-4

DO - 10.1016/0039-6028(76)90485-4

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SP - 497

EP - 510

JO - Surface Science

JF - Surface Science

IS - 2

ER -

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

Abstract

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