| 内嵌复合物M@C60（M=Li,Na,K,Rb,Cs）的分子力学研究 |
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| 引用本文： | 陈小华,彭景翠.内嵌复合物M@C60（M=Li,Na,K,Rb,Cs）的分子力学研究[J].原子与分子物理学报,1997,14(3):407-411. |
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| 作者姓名： | 陈小华 彭景翠 |
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| 作者单位： | 湖南大学应用物理系，湖南大学化学化工系 |
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| 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。
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| 关 键 词： | C_(60) 碱金属的C_(60)内嵌复合物 分子力学 |
MOLECULAR MECHANICS INVESTIGATION OF ENDOHEDRAL COMPLEXES M @ C 60 (M=Li,Na,Rb,Cs) |
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| Chen Xiaohua,Peng Jingcui.MOLECULAR MECHANICS INVESTIGATION OF ENDOHEDRAL COMPLEXES M @ C 60 (M=Li,Na,Rb,Cs)[J].Journal of Atomic and Molecular Physics,1997,14(3):407-411. |
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| Authors: | Chen Xiaohua Peng Jingcui |
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| Institution: | Chen Xiaohua Peng Jingcui Department of Applied Physics,Hunan University Changsha 410082 Chen Zongzhang Department of Chemistry and Chemical Engineering,Hunan University Changsha 410082 |
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| Abstract: | 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. |
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| Keywords: | C 60 alkali metals endohedral complexes molecular mechanics |
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