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Citation: Liu Hong, Chen Zong-Zhang, Peng Jing-Cui, Chen Xiao-Hua, Bai Xiao-Jun. Short-range lnteraction in Crystals A₂BC₆₀ or A₃C₆₀[J]. Acta Physico-Chimica Sinica, ;2000, 16(01): 41-48. doi: 10.3866/PKU.WHXB20000109 shu

Short-range lnteraction in Crystals A₂BC₆₀ or A₃C₆₀

1.
College of Chemistry and Chemical Engineering,Department of Applied Physics,Hunan University,Changsha 410082

Received Date: 24 March 1999
Available Online: 15 January 2000

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.
- A₂BC₆₀ or A₃C₆₀ crystal,
- Lennard-jones potential,
- Point-charge model,
- Cohesive energy,
- Lattice constant
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Short-range lnteraction in Crystals A2BC60 or A3C60

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通讯作者: 陈斌, bchen63@163.com

Short-range lnteraction in Crystals A₂BC₆₀ or A₃C₆₀