高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

富勒烯结构Si60的从头算研究

甘利华, 舒春英, 王春儒   

  1. 中国科学院化学研究所, 北京 100080
  • 收稿日期:2005-05-26 修回日期:1900-01-01 出版日期:2006-06-10 发布日期:2006-06-10
  • 通讯作者: 王春儒

Ab initio Study of Fullerenelike Structures of Si60

GAN Li-Hua, SHU Chun-Ying, WANG Chun-Ru*   

  1. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2005-05-26 Revised:1900-01-01 Online:2006-06-10 Published:2006-06-10
  • Contact: WANG Chun-Ru

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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.

关键词: Si60团簇, 富勒烯结构, 从头计算

Abstract: Ab initio calculations were performed on Si60(Ih) and its several lower symmetrical structures. Five stable structures of spherical Si60 with T, Ci, C1, Cs and C2 symmetries were found by following the imaginary frequency vibrations of Si60(Ih), Si60(D3d) and Si60(Th). The calculated results demonstrate that some silicon atoms pop out and some shrink inward in the five favored structures of Si60, leading to form sp3 hybridization of silicon. These results will provide insight into the formation and stability of nanoscale silicon clusters.

Key words: Si60 cluster, Fullerenelike structure, Ab initio calculations

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