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Ab initio molecular dynamics simulation on the formation process of He@C60 synthesized by explosion |
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| Authors: | Jian-Ying Li Li-Min Liu Bo Jin Hua Liang Hai-Jun Yu Hong-Chang Zhang Shi-Jin Chu Ru-Fang Peng |
| Institution: | 1. State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, Sichuan, 621010, China 2. Beijing Computational Science Research Center, Beijing, 100084, People’s Republic of China 4. Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, 610207, Sichuan, China 3. Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang, Sichuan, 621900, China |
| 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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