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Ab initio molecular dynamics simulation on the formation process of He@C60 synthesized by explosion

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Abstract

The applications of endohedral non-metallic fullerenes are limited by their low production rate. Recently, an explosive method developed in our group shows promise to prepare He@C60 at fairly high yield, but the mechanism of He inserting into C60 cage at explosive conditions was not clear. Here, ab initio molecular dynamics analysis has been used to simulate the collision between C60 molecules at high-temperature and high-pressure induced by explosion. The results show that defects formed on the fullerene cage by collidsion can effectively decrease the reaction barrier for the insertion of He into C60, and the self-healing capability of the defects was also observed.

Simulation of He@C60 formation by explosive method. Ab initio molecular dynamics has been used to simulate collision of C60. Defects caused by fullerenes reaction in explosion are shown by theory. The defects decrease the reaction barrier for He inserting into C60 cage. The method provides a promising technique to synthesized He@C60

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Acknowledgments

We are grateful for financial support from the National Natural Science Foundation of China (Project NOs. 50972122, 11244001, 51222212), Youth Innovation Research Team of Sichuan for Carbon Nanomaterials (Project No. 2011JTD0017), state key laboratory cultivation base for nonmetal composites and functional materials, Southwest University of Science and Technology (Project NO. 11ZXFK16) and Science Foundation of China Academy of Engineering Physics (Project NO. 11ZH0157).

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Authors and Affiliations

  1. State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, Sichuan, 621010, China

    Jian-Ying Li, Bo Jin, Hua Liang, Hai-Jun Yu, Hong-Chang Zhang & Ru-Fang Peng

  2. Beijing Computational Science Research Center, Beijing, 100084, People’s Republic of China

    Jian-Ying Li & Li-Min Liu

  3. Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang, Sichuan, 621900, China

    Shi-Jin Chu

  4. Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, 610207, Sichuan, China

    Li-Min Liu

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  1. Jian-Ying Li
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  2. Li-Min Liu
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  3. Bo Jin
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  4. Hua Liang
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Correspondence to Ru-Fang Peng.

Additional information

To experimentally study explosion shock wave, a method of small scale gap test was improved to guarantee the steady propagation of shock wave, a Mn-Cu manometer was used to measure the detonation pressure (23.5–28.8 GPa), and the range of detonation velocity was 2 to 5 × 103 m s-1. It was found that there is a close relation between explosion shock wave of explosive quality and the yields of He@C60

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Li, JY., Liu, LM., Jin, B. et al. Ab initio molecular dynamics simulation on the formation process of He@C60 synthesized by explosion. J Mol Model 19, 1705–1710 (2013). https://doi.org/10.1007/s00894-012-1737-0

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  • DOI: https://doi.org/10.1007/s00894-012-1737-0

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