title: Ab initio molecular dynamics simulation on the formation process of He@C₆₀ synthesized by explosion.
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.
authors.affiliation: State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China.
authors.forename: Jian-Ying
authors.initials: JY
authors.lastname: Li
authors.forename: Li-Min
authors.initials: LM
authors.lastname: Liu
authors.forename: Bo
authors.initials: B
authors.lastname: Jin
authors.forename: Hua
authors.initials: H
authors.lastname: Liang
authors.forename: Hai-Jun
authors.initials: HJ
authors.lastname: Yu
authors.forename: Hong-Chang
authors.initials: HC
authors.lastname: Zhang
authors.forename: Shi-Jin
authors.initials: SJ
authors.lastname: Chu
authors.forename: Ru-Fang
authors.initials: RF
authors.lastname: Peng