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Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfacesSelf-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 are given for XNi5 clusters with the adatom X = H, C, N, O located in C4V symmetry at a fixed height of 2.0 au above the surface. The variation of properties with height 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.
Document ID
19770027679
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Ellis, D. E.
(Judson Coll. Elgin, IL, United States)
Adachi, H.
(Osaka University Osaka, Japan)
Averill, F. W.
(Judson College Elgin, Ill., United States)
Date Acquired
August 8, 2013
Publication Date
August 1, 1976
Publication Information
Publication: Surface Science
Volume: 58
Issue: 2, Au
Subject Category
Inorganic And Physical Chemistry
Accession Number
77A10531
Distribution Limits
Public
Copyright
Other

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