科研之友
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摘要
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@C-60 at fairly high yield, but the mechanism of He inserting into C-60 cage at explosive conditions was not clear. Here, ab initio molecular dynamics analysis has been used to simulate the collision between C-60 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 C-60, and the self-healing capability of the defects was also observed.
