| C36团簇生长动力学及自由能 |
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| 引用本文： | 高,娟,圣宗强,孟,影,付志粉.C36团簇生长动力学及自由能[J].计算物理,2014,31(2):247-252. |
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| 作者姓名： | 高 娟 圣宗强 孟 影 付志粉 |
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| 作者单位： | 安徽理工大学理学院, 安徽 淮南 232001 |
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| 基金项目： | 国家自然基金(11247001);安徽省优秀青年人才基金(2010SQRL053);安徽省教育厅自然科学基金(KJ2012A083,J2013Z066)资助项目 |
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| 摘 要： | 在2300 K的气相条件下,采用经典分子动力学方法对C36团簇的生长过程进行模拟,并计算生长过程中出现的势能最低的20个异构体的相对概率.计算结果表明:团簇系统在100 ns左右达到动态平衡,出现概率最大的异构体是2d而不是势能最低的D6h.对于某些势能和自由能均较高的碗状异构体,在生长过程中以一定概率出现,其出现概率甚至高于某些经典构型.
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| 关 键 词： | 团簇 C36 分子动力学 自由能 |
| 收稿时间： | 2013-05-12 |
| 修稿时间： | 2013-07-31 |
Growth Dynamics and Free Energy of C36 Cluster |
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| GAO Juan,SHENG Zongqiang,MENG Ying,FU Zhifen.Growth Dynamics and Free Energy of C36 Cluster[J].Chinese Journal of Computational Physics,2014,31(2):247-252. |
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| Authors: | GAO Juan SHENG Zongqiang MENG Ying FU Zhifen |
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| Institution: | School of Science, Anhui University of Science and Technology, Huainan 232001, China |
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| Abstract: | Molecular dynamical simulations of C36 are performed under gaseous growth conditions at about 2 300 K. Probabilities of 20 lowest energy isomers in resultant clusters are calculated. It shows that C36 system reaches a kinetic equilibrium within about 100 nanoseconds and the most probable isomer is a D2d cage rather than a D6h cage,though the later has the lowest potential. Several bowl isomers with higher potential energy and free energy appear with comparable probabilities rather than classical isomers. |
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| Keywords: | cluster C36 molecular dynamic free energy |
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