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Studies on the Collision of C60O Based on ab Initio Molecular Dynamics Method
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Jian-Ying LI1, 2, Ru-Fang PENG1, Li-Min LIU2, Bo JIN1, Hua LIANG1, Qiang-Qiang LIU1, Li-Sheng FAN1, Shi-Jin CHU1
Chinese Journal of High Pressure Physics | 2013, 27(2) : 292 - 298
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Chinese Journal of High Pressure Physics | 2013, 27(2): 292-298
Studies on the Collision of C60O Based on ab Initio Molecular Dynamics Method
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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
Published: 2013-04-15
Outline
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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.

C60O  /  endohedral fullerenes  /  collision  /  ab initio molecular dynamics  /  explosion wave
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 .
Year 2013 volume 27 Issue 2
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  • Receive Date:2012-08-20
  • Online Date:2026-11-05
  • Published:2013-04-15
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  • Received:2012-08-20
  • Revised:2012-10-26
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    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
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表12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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