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Theoretical study of oxygen chemisorption on zinc surface by cluster models

Authors
Publisher
Elsevier B.V.
Publication Date
Volume
131
Issue
1
Identifiers
DOI: 10.1016/0039-6028(83)90114-0

Abstract

Abstract Theoretical calculations by DV-Xα-MO have been performed for clusters representing a Zn(0001) surface with oxygen. The calculated DOS is in good agreement with the experimental UPS spectra found by Briggs or by Abbati et al. A large amount of electron flow from Zn atoms into the oxygen atom occurs and this causes (1) a remarkable upward shift of the oxygen 2p level and (2) formation of an unoccupied level near the highest occupied level. The bonds between the oxygen 2p and the zinc 4s or 4p orbitals have a strong bonding character, and the contribution of the zinc 3d orbital to the Zn-O bond is not important.

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