爆炸冲击波作用下C60O碰撞的第一性原理分子动力学模拟

李建营; 彭汝芳; 刘利民; 金波; 梁华; 刘强强; 范利生; 楚士晋

doi:10.11858/gywlxb.2013.02.018

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

1.
西南科技大学，四川省非金属复合与功能材料重点实验室-省部共建国家重点实验室培育基地，四川绵阳 621010；
2.
北京计算科学研究中心，北京 100084

详细信息

通讯作者:
彭汝芳 E-mail:rfpeng2006@163.com

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出版历程
- 收稿日期: 2012-08-20
- 修回日期: 2012-10-26
- 发布日期: 2013-04-15

Studies on the Collision of C60O Based on ab Initio Molecular Dynamics Method

1.
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010, China;
2.
Beijing Computational Science Research Center, Beijing 100084, China

摘要

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。
- C60O /
- 内嵌富勒烯 /
- 碰撞 /
- 第一性原理分子动力学 /
- 爆炸冲击波
Abstract: 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 explosion-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.
- C60O /
- endohedral fullerenes /
- collision /
- ab initio molecular dynamics /
- explosion wave

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参考文献(35)

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