高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (1): 1.

• 论文 •    下一篇

碱金属卤化物中键参数拓扑指数与F心能带的相关性研究

陈伟, 马如璋, 苏勉曾   

  1. 1. 北京科技大学材料物理系, 北京, 100083;
    2. 北京大学化学系
  • 出版日期:1994-01-24 发布日期:1994-01-24
  • 基金资助:

    国家自然科学基金

Studies on Connectivity Between Bonding Parameter Topological Index and F Center Energy Bands in Alkaline Halides

CHEN Wei, MA Ru-Zhang, SU Mian-Zeng   

  1. 1. Department of Material Physics, University of Science and Technology of Beijing, Beijing, 100083;
    2. Department of Chemistry, Peking University, Beijing
  • Online:1994-01-24 Published:1994-01-24

PDF (PC)

被引次数

4

摘要： 从键参数拓扑指数H41及F心的箱势阱模型出发,推测在碱金属卤化物中H41与F心的能带E(F)之间应存在一种正相关关系,计算结果验证了理论分析的结果。E(F)与H41之间良好的线性相关性进一步说明了键参数拓扑指数具有关联无机化合物的性质。

关键词: 碱金属卤化物, 键参数拓扑指数, F心

Abstract: It is deduced from the bonding parameter topological index H41 and box-well potential model of Fcenter that a positive correlation must be exist ed between H41 and Fenergy bands E(F).This theoretical deduction is confirmed by the calculation results.Agood linear dependence of E(F) on H41 reveals that bonding parameter topological index can be really used to correlate the properties of inorganic compounds.

Key words: Alkaline halides, Bonding parameter topological index, F center

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