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Citation: Pan Ran, Yang Zhong-Zhi. The SCF-X_a-MS Studies on the Chemisorption System of C(2×2)S/Fe(001)[J]. Acta Physico-Chimica Sinica, ;1991, 7(03): 294-299. doi: 10.3866/PKU.WHXB19910307 shu

The SCF-X_a-MS Studies on the Chemisorption System of C(2×2)S/Fe(001)

Pan Ran ,
Yang Zhong-Zhi

1.
Institute of Theoretical Chemistry, Jilin University, Changchun 130021

Received Date: 10 January 1990
Available Online: 15 June 1991

In this paper, two kinds of appropriate cluster model Fe_5S and Fe_9S are chosen for the chemisorption system of C(2×2)S/Fe(001), The electronic structure of these two clusters, the characterics of chemisorption bonding and the picture of adsorption interaction were sutdied using SCF-X_α-MS method. Results show that adsorption of sulfur on Fe(001) single crystal surface has strong Iocal effect and sulfer 3P_x, 3P_y orbitals hybridize with the first layer iron 3d_(xz), 3d_(yz), and sulfur, 3P_z may interact with a second layer iron 4s and 3d_z2. The optimized chemisorption geomtries are in fair agreement with ARPEFS result of C(2×2)S/Fe(001) by X.S.Zhang et al.
- Chemisorption system of C(2×2)S/Fe(001); Appropriate cluster model Fe₅S and Fe₉S; SCF-X_a-MS method
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The SCF-X_a-MS Studies on the Chemisorption System of C(2×2)S/Fe(001)