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

✍ Scribed by H. Adachi; M. Tsukada; I. Yasumori; M. Onchi

Publisher
Elsevier Science
Year
1982
Weight
53 KB
Volume
119
Category
Article
ISSN
0167-2584

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The chemisorption of atomic hydrogen and oxygen on a cobalt surface has been studied on a five-atom cluster model using one-electron effective core potential ( l e -E c p ) and all-electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out