| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Ground States of Silicon-Multisubstituted Fullerene: First-Principles Calculations and Monte Carlo Simulations |
| FAN Bing-Bing1,2, SHI Chun-Yan1, ZHANG Rui1**, JIA Yu2 |
1School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001
2School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001
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| Cite this article: |
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FAN Bing-Bing, SHI Chun-Yan, ZHANG Rui et al 2013 Chin. Phys. Lett. 30 106101 |
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Abstract We present a systematical study on the possible stable structures of C60?xSix (x=1–12) fullerenes using first-principles calculations combined with Monte-Carlo simulations. The initial fullerenes randomly substituting with silicon atoms are firstly generated and then their total energies are calculated quickly. The ground-state structures are found by the annealing process where Si atoms exchange their positions with C atoms. The stable structures are finally obtained through first-principles calculations with high precision. For the cases with a small amount of Si atoms (x≤4), results similar to those report previously are achieved. Some new stable Si-doped fullerenes with more Si atoms are also predicated. The results show that Si atoms in the C60?xSix (x≤4) fullerenes have a trend of segregation with C atoms. The minimum-energy structure changes from a chemical unstable state to a chemical stable state when x≥8.
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Received: 21 June 2013
Published: 21 November 2013
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| PACS: |
61.48.-c
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(Structure of fullerenes and related hollow and planar molecular structures)
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63.20.dk
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(First-principles theory)
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