摘要
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.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1997年第3期407-411,共5页
Journal of Atomic and Molecular Physics
基金
国家教委博士点基金
关键词
碱金属
内嵌复合物
分子力学
碳60
C 60 alkali metals endohedral complexes molecular mechanics
