内嵌复合物M@C_(60)(M=Li,Na,K,Rb,Cs)的分子力学研究

MOLECULAR MECHANICS INVESTIGATION OF ENDOHEDRAL COMPLEXES M @ C 60 (M=Li,Na,Rb,Cs)

利用分子力学方法计算了碱金属内嵌复合物Ｍ＠Ｃ６０中Ｍ与Ｃ６０之间的相互作用，考察了Ｍ在Ｃ６０笼内的平衡位置。研究表明Ｌｉ和Ｎａ的平衡位置偏离Ｃ６０分子的中心，Ｋ、Ｒｂ和ＣＳ的平衡位置在Ｃ６０分子的中心。平衡位置的确定取决于色散作用和排斥作用的大小。最后，讨论了碱金属原子进入笼内的可能机制。

The interaction between M and C 60 in M@C 60 has been calculated by the mothod of molecular mechanics, and the equilibrium positions of M in C 60 cage have been determined. It is shown that the equilibrium positions of Li and Na atoms are apart from the center of the C 60 molecule while the other alkali atoms, K, Rb and Cs locate just at the center of the C 60 molecules. The equilibrium positions of the alkali atoms depend on the dispersive interactions and the repulsive interactions. The possible encaging mechanism for alkali atoms has also been discussed.