Chem. J. Chinese Universities
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GAN Li-Hua, SHU Chun-Ying, WANG Chun-Ru*
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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, Fullerenelike structure, Ab initio calculations
CLC Number:
O641
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GAN Li-Hua, SHU Chun-Ying, WANG Chun-Ru*. Ab initio Study of Fullerenelike Structures of Si60[J]. Chem. J. Chinese Universities, doi: .
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URL: http://www.cjcu.jlu.edu.cn/EN/
http://www.cjcu.jlu.edu.cn/EN/Y2006/V27/I6/1106
