高压物理学报

爆炸冲击波作用下C₆₀O碰撞的第一性原理分子动力学模拟

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李建营 ¹^,² , 彭汝芳 ¹ , 刘利民 ² , 金波 ¹ , 梁华 ¹ , 刘强强 ¹ , 范利生 ¹ , 楚士晋 ¹

高压物理学报 | 2013,27(2): 292-298

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高压物理学报 | 2013 , 27 (2) : 292 -298

爆炸冲击波作用下C₆₀O碰撞的第一性原理分子动力学模拟

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李建营¹^,², 彭汝芳¹, 刘利民², 金波¹, 梁华¹, 刘强强¹, 范利生¹, 楚士晋¹

作者信息

^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

通讯作者:

彭汝芳（1967—），女，教授，主要从事富勒烯化学研究. E-mail：rfpeng2006@163.com

作者简介:

李建营（1986—），男，硕士研究生，主要从事富勒烯分离及合成研究. E-mail：jianying863@126.com

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

Jian-Ying LI¹^,², Ru-Fang PENG¹, Li-Min LIU², Bo JIN¹, Hua LIANG¹, Qiang-Qiang LIU¹, Li-Sheng FAN¹, Shi-Jin CHU¹

Affiliations

^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

出版时间: 2013-04-15

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摘要

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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。

关键词

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

Abstract

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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.

Key words

C₆₀O / endohedral fullerenes / collision / ab initio molecular dynamics / explosion wave

引用本文

李建营, 彭汝芳, 刘利民, 金波, 梁华, 刘强强, 范利生, 楚士晋. 爆炸冲击波作用下C₆₀O碰撞的第一性原理分子动力学模拟. 高压物理学报, 2013 , 27 (2) : 292 -298 .

Jian-Ying LI, Ru-Fang PENG, Li-Min LIU, Bo JIN, Hua LIANG, Qiang-Qiang LIU, Li-Sheng FAN, Shi-Jin CHU. Studies on the Collision of C₆₀O Based on ab Initio Molecular Dynamics Method[J]. Chinese Journal of High Pressure Physics, 2013 , 27 (2) : 292 -298 .

基金

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国家自然科学基金(50972122)
碳纳米材料四川省青年科技创新研究团队资助项目(2011JTD0017)
中国工程物理研究院流体物理研究所资助项目(11ZH0157)

参考文献

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2013年第27卷第2期

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接收时间：2012-08-20
首发时间：2026-11-05
出版时间：2013-04-15

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出版历史

收稿日期：2012-08-20
修回日期：2012-10-26

基金

国家自然科学基金(50972122)

碳纳米材料四川省青年科技创新研究团队资助项目(2011JTD0017)

中国工程物理研究院流体物理研究所资助项目(11ZH0157)

作者信息

^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

通讯作者:

彭汝芳（1967—），女，教授，主要从事富勒烯化学研究. E-mail：rfpeng2006@163.com

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https://castjournals.cast.org.cn/joweb/gywlxb/CN/1325115375041512156

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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