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| 富勒烯C70及Sc3N@C70的密度泛函理论研究 | |
| 引用本文： | 孙晓萍,王东来,沈洪涛,翟玉春. 富勒烯C70及Sc3N@C70的密度泛函理论研究[J]. 中国稀土学报, 2008, 26(6) |
| 作者姓名： | 孙晓萍 王东来 沈洪涛 翟玉春 |
| 作者单位： | 1. 鞍山师范学院化学系,辽宁,鞍山,114007 2. 鞍山师范学院化学系,辽宁,鞍山,114007;东北大学材料冶金学院,辽宁,沈阳,110004 3. 东北大学材料冶金学院,辽宁,沈阳,110004 |
| 基金项目： | 辽宁省教育厅高等学校科学研究资助项目 |
| 摘 要： | 在混合密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C70、它的阴离子及内掺Sc3N富勒烯Sc3N@C70两种同分异构体的几何结构和电子结构进行了研究。计算结果表明,在C70的两种异构体中,满足五元环分离规则(IPR)的C70(D5h)稳定,C70q-(#7854)(q=4,6)比C70q-(D5h)稳定;在Sc3N@C70两种异构体中有三对两两相邻五元环的Sc3N@C70(#7854)稳定,C70(#7854)易于形成富勒烯金属包合物。 |
| 关 键 词： | 密度泛函理论 电子结构 稀土 |
Density Function Studies on Fuilerenes C70 and Sc3N @ C70 |
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| Sun Xiaoping,Wang Donglai,Shen Hongtao,Zhai Yuchun. Density Function Studies on Fuilerenes C70 and Sc3N @ C70[J]. Journal of the Chinese Society of Rare Earths, 2008, 26(6) | |
| Authors: | Sun Xiaoping Wang Donglai Shen Hongtao Zhai Yuchun |
| Affiliation: | Sun Xiaoping1,Wang Donglai1,2,Shen Hongtao2,Zhai Yuchun2 |
| Abstract: | The B3LYP density functional theory using 6-31G basis set was employed to study the equilibrium geometric and electronic structures of two kinds of C70,their anions and Sc3N@C70.The calculation results indicated that the C70(D5h) which satisfied the isolated-pentagon rules,was more stable than C70(#7854),while C70q-(#7854)(q=4,6) was more stable than the corresponding C70q-(D5h).Upon endohedral doping by Sc3N,the C2v isomer was highly stabilized thermodynamically and kinetically.The C2v cage structure predicted for Sc3N@C70 agreed with experimental data. |
| Keywords: | C70 Sc3N@C70 |
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