爆炸冲击波作用下C60O碰撞的第一性原理分子动力学模拟

摘要

利用爆炸产生的极端高温高压能够制备较高产率的He原子内嵌富勒烯,但爆炸环境的特殊性使得反应机理十分复杂,富勒烯之间的相互作用也难以预料.以C60O及C60为模型,采用第一性原理分子动力学方法模拟爆炸极端条件下富勒烯分子的碰撞过程.当分子质心碰撞速度为3.28 km/s时,通过模拟得到C60O相互碰撞产生CO@C60,C60碰撞后损失两个C原子可得到C58分子.模拟计算可帮助理解碰撞过程中内嵌富勒烯的形成机理,有助于开展富勒烯改性实验的设计.%Recently,an explosive method developed in our group shows promise to prepare He@C60 at high yield.However,the explosive process is rather complex,and much remains unknown about the interaction between fullerenens under this extreme condition.In order to unveil the physical origin of such a process,ab initio molecular dynamics (AIMD) method was used to study the collision of C60O or C60 at high temperature and high pressure by explosivion-based method.Many species such as CO@C60 and C59O were generated when the initial speed of collision is 3.28 km/s.By the process of destruction and restoring process of fullerene cage,the endrohendral fullerence can be formed.Such results will be helpful to understand the formation mechanism of endohedral fullerences and to control the formation of fullerene cages by experimental conditions.