| C_(80)X_(12)(X=H,F,Cl,Br)的结构和稳定性 |
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| 引用本文： | 高丽霞,安杰,李树非,潘复生,甘利华. C_(80)X_(12)(X=H,F,Cl,Br)的结构和稳定性[J]. 中国科学:化学, 2011, 0(7): 1156-1162 |
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| 作者姓名： | 高丽霞 安杰 李树非 潘复生 甘利华 |
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| 作者单位： | 西南大学化学化工学院;重庆大学材料科学与工程学院; |
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| 基金项目： | 中央高校基本科业务费(XDJK2010C002); 中博后基金(20090460705)资助 |
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| 摘 要： | 为了考察勒烯衍生物结构与稳定性关系,采用密度泛函理论方法对C80X12(X=H,F,Cl,Br)进行了系统计算究.结表明,在C80X12(X=H,F)异构体中,最低能量异构体都违反五元环分离规则.然而,在C80X12(X=Cl,Br)异构体中,最低能量异构体都满足五元环分离规则.由于van der Waals半径较小,H或F加成到碳笼上时外部原子之间排斥作用小,因此在其优结构中,H或F优先加成到2个五元环共用碳原子上.相反,对于氯化、溴化勒烯,为了避免外部加成原子之间在重空间排斥作用,其优结构中Cl或Br优先加成到1,4-位点上.计算结还显,氢化、卤化反应热(C80+6X2→C80X12)遵循如下顺序,即C80F12>C80Cl12>C80H12>C80Br12.这些结表明勒烯衍生物稳定性和衍生化模与加成原子尺和电性有关.
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| 关 键 词： | 富勒烯 衍生物 结构 稳定性 密度泛函理论 |
Theoretical study on the structures and stability of C_(80)X_(12)(X=H,F,Cl,Br) |
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| GAO LiXia ,AN Jie ,LI ShuFei ,PAN FuSheng , GAN LiHua , School of Chemistry , Chemical Engineering,Southwest University,Chongqing ,China College of Materials Science , Engineering,Chongqing University,Chongqing ,China. Theoretical study on the structures and stability of C_(80)X_(12)(X=H,F,Cl,Br)[J]. Scientia Sinica Chimica, 2011, 0(7): 1156-1162 |
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| Authors: | GAO LiXia AN Jie LI ShuFei PAN FuSheng & GAN LiHua School of Chemistry Chemical Engineering Southwest University Chongqing China College of Materials Science Engineering Chongqing University Chongqing China |
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| Affiliation: | GAO LiXia 1,AN Jie 1,LI ShuFei 1,PAN FuSheng 2 & GAN LiHua 1,2 1 School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China 2 College of Materials Science and Engineering,Chongqing University,Chongqing 400045,China |
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| Abstract: | Density functional theory calculations were performed on C80X12(X=H,F,Cl,Br) to gain insight into their structures and stability.The results demonstrate that the lowest energy isomers are IPR-violating for C80X12(X=H,F),however,for C80X12(X= Cl,Br),the lowest energy isomers are IPR-satisfying.Since the van der Waals radius of H and F atoms are small,the resulting steric strain among added atoms is slight or negligible for C80X12(X=H,F),and thus the lowest energy structures are those with the H and F atoms b... |
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| Keywords: | fullerene derivatives structures stability density functional theory |
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