物理化学学报 >> 1991, Vol. 7 >> Issue (03): 294-299.doi: 10.3866/PKU.WHXB19910307

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C(2×2)S/Fe(001)吸附体系的SCF-Xa-MS研究

潘然; 杨忠志   

  1. 吉林大学理论化学研究所,长春 130021
  • 收稿日期:1990-01-10 修回日期:1990-09-17 发布日期:1991-06-15
  • 通讯作者: 杨忠志

The SCF-Xa-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:1990-01-10 Revised:1990-09-17 Published:1991-06-15
  • Contact: Yang Zhong-Zhi

摘要: 采用SCF-X_α-MS方法, 对于C(2×2)S/Fe(001)吸附体系, 选择Fe_5S和Fe_9S两种原子簇模型, 研究了该吸附体系的电子结构、吸附成键特征及其相互作用图象。结果表明, S吸附于Fe(001)单晶表面具有较强的定域性质, S原子与底物Fe原子之间的吸附相互作用主要表现为S(3p)-Fe(4s,3d)之间的轨道相互作用。通过对表面吸附键长的优化, 其结果与X.S.Zhang等的ARPEFS的实验结果一致。

关键词: C(2×2)S/Fe(001)吸附体系, 原子簇模型Fe5S和Fe9S, SCF-Xa-MS方法

Abstract: 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.

Key words: Chemisorption system of C(2×2)S/Fe(001), Appropriate cluster model Fe5S and Fe9S, SCF-Xa-MS method