Cluster model calculations of oxygen chemisorption on (001) surfaces of bcc V, Cr and Fe

The discrete variational (DV) Xα cluster model is used to study the chemisorptions on (001) surfaces of bcc V, Cr and Fe. The adatom induced levels and the electronic charge densities are calculated and compared with experimental data such as UPS and LEED analysis. The oxygen induced levels and the...

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Bibliographic Details
Published in:Surface science 1982-07, Vol.119 (1), p.10-20
Main Authors: Adachi, H., Tsukada, M., Yasumori, I., Onchi, M.
Format: Article
Language:English
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Summary:The discrete variational (DV) Xα cluster model is used to study the chemisorptions on (001) surfaces of bcc V, Cr and Fe. The adatom induced levels and the electronic charge densities are calculated and compared with experimental data such as UPS and LEED analysis. The oxygen induced levels and the change in valence-state density explain well the UPS spectra of oxygen on Fe surface. The results suggest that the four-fold hollow site of (001) surface is more stable than the on-top site for oxygen chemisorption, and that the first layer distance of the surface is expanded by chemisorption, consistent with the experiment.
ISSN:0039-6028
1879-2758
DOI:10.1016/0039-6028(82)90183-2