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爆炸冲击波作用下C60O碰撞的第一性原理分子动力学模拟

DOI: 10.11858/gywlxb.2013.02.018, PP. 292-298

Keywords: C60O,内嵌富勒烯,碰撞,第一性原理分子动力学,爆炸冲击波

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Abstract:

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3.28km/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。

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