| 富勒烯结构Si60的从头算研究 |
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| 引用本文： | 甘利华,舒春英,王春儒. 富勒烯结构Si60的从头算研究[J]. 高等学校化学学报, 2006, 27(6): 1106-1108 |
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| 作者姓名： | 甘利华 舒春英 王春儒 |
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| 作者单位： | 中国科学院化学研究所,北京,100080 |
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| 基金项目： | 中国科学院资助项目;中国科学院"百人计划" |
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| 摘 要： | 采用量子化学从头算方法, 系统地研究了Si60-Ih及其各种降低对称性后的扭曲构型的稳定性. 找到了5个低能量低对称性(对称性分别为T, Ci, C1, CS和C2) Si60的稳定结构. 分析计算结果表明, 典型的低能量Si60结构对应着一些硅原子凸出球外和一些硅原子凹进球内, 部分Si原子间的成键呈sp3杂化方式.
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| 关 键 词： | Si60团簇 富勒烯结构 从头计算 |
| 文章编号： | 0251-0790（2006）06-1106-03 |
| 收稿时间： | 2005-05-26 |
| 修稿时间： | 2005-05-26 |
Ab initio Study of Fullerene-like Structures of Si60 |
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| GAN Li-Hua,SHU Chun-Ying,WANG Chun-Ru. Ab initio Study of Fullerene-like Structures of Si60[J]. Chemical Research In Chinese Universities, 2006, 27(6): 1106-1108 |
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| Authors: | GAN Li-Hua SHU Chun-Ying WANG Chun-Ru |
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| Affiliation: | Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China |
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| Abstract: | Ab initio calculations were performed on Si_(60)(I_(h)) and its several lower symmetrical structures.Five stable structures of spherical Si_(60) with T,C_(i),C_(1),C_(s) and C_(2) symmetries were found by following the imaginary frequency vibrations of Si_(60)(I_(h)),Si_(60)(D_(3d)) and Si_(60)(T_(h)).The calculated results demonstrate that some silicon atoms pop out and some shrink inward in the five favored structures of Si_(60),leading to form sp~(3) hybridization of silicon.These results will provide insight into the formation and stability of nanoscale silicon clusters. |
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| Keywords: | Si_(60) cluster Fullerene-like structure Ab initio calculations |
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