| Molecular mechanics on bonding and non-bonding interactions in (atom@C_(60)) |
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| 作者姓名： | 朱传宝 徐志谨 严继民 |
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| 作者单位： | Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China |
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| 基金项目： | Project Supported by the National Natural Science Foundation of China |
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| 摘 要： | The interactions between the embedded atom X (X=Li,Na,K,Rb,Cs; F,Cl,Br,I) and C60cage in the endohedral-form complexes (X@C60) are calculated and discussed according to molecular mechanics from the point of view of the bonding and non-bonding.It is found from the computational results that for atoms with radii larger than Li's,their locations with the minimum interaction in (X@C60) are at the cage center,while atom Li has an off-center location with the minimum interaction deviation of-0.05 nm,and the cage-environment in C60 can be regarded as sphero-symmetry in the region with radius r of ~0.2 nm.It is shown that the interaction between X and C60 cage is of non-bonding characteristic,and this non-bonding interaction is not purely electrostatic.The repulsion and dispersion in non-bonding interactions should not be neglected,which make important contribution to the location with minimum interaction of X,at center or off center.Some rules about the variations of interactions with atomic radii have been ob
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Molecular mechanics on bonding and non-bonding interactions in (atom@C_(60)) |
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| ZHU Chuanbao,XU Zhijin and YAN Jimin.Molecular mechanics on bonding and non-bonding interactions in (atom@C_(60))[J].Science in China(Chemistry),1997(5). |
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| Authors: | ZHU Chuanbao XU Zhijin and YAN Jimin |
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| Abstract: | The interactions between the embedded atom X (X=Li,Na,K,Rb,Cs; F,Cl,Br,I) and C60cage in the endohedral-form complexes (X@C60) are calculated and discussed according to molecular mechanics from the point of view of the bonding and non-bonding.It is found from the computational results that for atoms with radii larger than Li's,their locations with the minimum interaction in (X@C60) are at the cage center,while atom Li has an off-center location with the minimum interaction deviation of-0.05 nm,and the cage-environment in C60 can be regarded as sphero-symmetry in the region with radius r of ~0.2 nm.It is shown that the interaction between X and C60 cage is of non-bonding characteristic,and this non-bonding interaction is not purely electrostatic.The repulsion and dispersion in non-bonding interactions should not be neglected,which make important contribution to the location with minimum interaction of X,at center or off center.Some rules about the variations of interactions with atomic radii have been obtained |
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| Keywords: | C60 endohedral complex (alkali @ C60) (halogen @ C60) bonding and non-bonding interactions |
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