| C80-C90富勒烯结构与稳定性的理论研究 |
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| 引用本文： | 许磊,蔡文生,邵学广. C80-C90富勒烯结构与稳定性的理论研究[J]. 计算机与应用化学, 2007, 24(1): 103-106 |
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| 作者姓名： | 许磊 蔡文生 邵学广 |
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| 作者单位： | 中国科学与技术大学化学系，中国科学与技术大学化学系，南开大学化学系 天津，300071，南开大学化学系，安徽，合肥，230026，安徽，合肥，230026，天津，300071 |
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| 摘 要： | 本文结合分子力学、半经验PM3和密度泛函(DFT)B3LYP方法对C80-C90的非分离五元环异构体和所有分离五元环异构体进行了理论研究。计算得到的B3LYP／6-31G的最低能量结构与文献报道一致。而且,对于C80-C90,并不存在一个特别稳定的非分离五元环异构体,分离五元环规则仍适用于富勒烯C80-C90。
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| 关 键 词： | 富勒烯稳定性 分离五元环规则 非分离五元环异构体 B3LYP |
| 文章编号： | 1001-4160（2007）01-103-106 |
| 修稿时间： | 2006-10-212007-01-28 |
Theoretical studies on the structures and stability of C80-C90 fullerenes |
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| Xu Lei,Cai Wensheng,Shao Xueguang. Theoretical studies on the structures and stability of C80-C90 fullerenes[J]. Computers and Applied Chemistry, 2007, 24(1): 103-106 |
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| Authors: | Xu Lei Cai Wensheng Shao Xueguang |
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| Affiliation: | 1. Department of Chemistry, University of Science and Technology of China, Hefei 230026, Anhui, China;2. Department of Chemistry, Nankai University, Tianjin 300071, China |
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| Abstract: | All the isomers of fullerenes C80-C90 were generated and minimized using the second-generation reactive empirical bond order (REBO) potential to select 1000 low-energy candidate isomers. Then, these selected candidates were optimized with the semi-empirical PM3 method to find the top 20 low-energy non-IPR (isolated pentagon rule) isomers. Furthermore, these low-energy non-IPR isomers and all the IPR isomers of C80-C90, were optimized by density functional theory (DFT) method B3LYP with basis set 3-21G, and calculated energy at the B3LYP/6-31G level. It was found that the calculated lowest energy isomers of C80-C90 are in good agreement with the published results, and the IPR isomers are more stable than the non-IPR ones with large relative energies, which means that the IPR is still satisfied for C80-C90. |
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| Keywords: | stability of fullerenes IPR rule non-IPR isomers B3LYP |
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