物理化学学报 >> 2000, Vol. 16 >> Issue (01): 41-48.doi: 10.3866/PKU.WHXB20000109

研究论文 上一篇    下一篇

A2BC60和A3C60晶体中的短程相互作用

刘红, 陈宗璋, 彭景翠, 陈小华, 白晓军   

  1. 湖南大学化学化工学院，湖南大学应用物理系，长沙 410082|中南工业大学材料科学与工程系，长沙 410083
  • 收稿日期:1999-03-24 修回日期:1999-06-22 发布日期:2000-01-15
  • 通讯作者: 陈宗璋

Short-range lnteraction in Crystals A2BC60 or A3C60

Liu Hong, Chen Zong-Zhang, Peng Jing-Cui, Chen Xiao-Hua, Bai Xiao-Jun   

  1. College of Chemistry and Chemical Engineering,Department of Applied Physics,Hunan University,Changsha 410082|Central South University of Technology,Department of Materials Science and Engineering,Changsha 410083
  • Received:1999-03-24 Revised:1999-06-22 Published:2000-01-15
  • Contact: Chen Zong-Zhang

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摘要：

研究了A3C60和A2BC60晶体的结构和稳定性．计算了它们的Madelung常数、结合能、晶格常数和体积弹性模量，并讨论了晶体中的短程相互作用．结果显示，短程相互作用对晶体结构和八面体空隙碱金属的稳定性具有极大的影响．CsK2C60、RbK2C60和K3C60的晶格常数计算结果与实验测量值非常符合．

关键词: A2BC60和A3C60晶体, Lennard-Jones势, 点电荷模型, 结合能, 晶格常数

Abstract:

The crystal structure and stability of A2BC60 and A3C60 have been investigated. The Madelung constants, cohesive energies, crystal lattice constants and bulk modulus obtained have been used to study the effect of short-range interaction. The results show that the short-range interactions have a great influence upon the stability of crystal and the octahedral alkali. The calculated results of lattice constants in K3C60, RbK2C60 and CsK2C60 are in agreement with the experimental ones.

Key words: A2BC60 or A3C60 crystal, Lennard-jones potential, Point-charge model, Cohesive energy, Lattice constant, Bulk modulus