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Bonding of nitrogen atoms on Cu/001/ surfaces - A cluster approachA study of the chemisorption of nitrogen atoms on a copper surface has been performed, based on an analysis of the electronic structure of the Cu5N cluster obtained from self-consistent-field X-alpha scattered-wave calculations. Calculations show that the chemisorption of nitrogen on Cu(001) surfaces induces peaks below and above the Cu d-band region in the total density of states curve. The bonding orbitals formed between the N 2p and the Cu valence orbitals are generally found near the bottom of the Cu d-band region, while the antibonding orbitals formed between the N 2p and Cu orbitals are found to lie above the Cu d-band region. These hybridized orbitals involving the N 2p orbital gave a satisfactory interpretation of the adsorbate-induced structure reported in N/Cu(001) ultraviolet photoemission studies.
Document ID
19790055937
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Yu, H. L.
(NASAStanford, Joint Institute for Surface and Microstructural Research, Moffett Field Calif., United States)
Whiting, E. E.
(NASA Ames Research Center Moffett Field, Calif., United States)
Date Acquired
August 9, 2013
Publication Date
January 1, 1979
Publication Information
Publication: Surface Science
Volume: 82
Subject Category
Inorganic And Physical Chemistry
Accession Number
79A39950
Distribution Limits
Public
Copyright
Other

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