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研究Ｍ３Ｃ６０（Ｍ＝Ｋ，Ｒｂ）中Ｃ６０分子的取向机制，利用点电荷模型和Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ势考察了Ｍ＋－Ｃ６０和Ｃ６０－Ｃ６０之间的相互作用对Ｃ６０分子取向的影响。结果表明：Ｍ＋－Ｃ２０之间的相互作用对Ｃ６０分子的取向起决定作用，而使得Ｃ６０分子的基态取向为两个标准取向之一。
The orientation mechanism of C60 molecules in M3C60 (M = K, Rb) was investigated. The effect of the interaction between M + -C60 and C60-C60 on the molecular orientation of C60 was investigated by using the point charge model and the Lennard-Jones potential. The results show that the interaction between M + -C20 plays a decisive role in the orientation of C60 molecules, and the ground state orientation of C60 molecules is one of two standard orientations.