A_2BC_(60)和A_3C_(60)晶体中的短程相互作用

Short-range Interaction in Crystals A_2BC_(60) or A_3C_(60)

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．

The crystal structure and stability of A2BC60 and A3C6o 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.