Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (01): 41-48.doi: 10.3866/PKU.WHXB20000109

• ARTICLE • Previous Articles     Next Articles

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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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