| C36团簇的异构体构型 |
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| 引用本文： | 高娟.C36团簇的异构体构型[J].黑龙江科技学院学报,2007,17(3):216-219. |
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| 作者姓名： | 高娟 |
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| 作者单位： | 安徽理工大学数理系,安徽淮南232000;复旦大学现代物理研究所,上海200433 |
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| 摘 要： | 采用"时间倒流"方法和速度遗忘方法建立了一个分子动力学模型.以C36异构体为对象,运用该模型寻找团簇的异构体.结果显示,从36个相互独立C原子开始,可以快速寻找到C36的最低构型D6h和其他400余个异构体.该模型对于寻找团簇有普适性.
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| 关 键 词： | 分子动力学 团簇 异构体 异构体 cluster structures 普适性 快速 原子 显示 结果 动力学模型 运用 对象 分子 速度 方法 时间倒流 |
| 文章编号： | 1671-0118（2007）03-0216-04 |
| 修稿时间： | 2007-03-28 |
Isomer structures of C36 cluster |
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| GAO Juan.Isomer structures of C36 cluster[J].Journal of Heilongjiang Institute of Science and Technology,2007,17(3):216-219. |
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| Authors: | GAO Juan |
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| Institution: | 1.Department of Mathematical and Physics, Anhui University of Science and Technology, Anhui 232000, China; 2. Institute of Modem Physics, Fudan University, Shanghai 200433, China |
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| Abstract: | A molecular dynamics procedure is developed to search for cluster isomers employing time-going-backwards method and velocity reset method. Using the procedure, the paper offers the study of the isomer spectrum of C36 with the Brenner potential. The results show that beginning with isolated carbon atom, the procedure quickly offers the Dgh cage with the lowest potential and produces other 400 isomers. The procedures possess universal properties. |
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| Keywords: | molecular dynamics cluster isomer |
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