| 由CBr4分子动力学研究观察到的可能的新相 |
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| 引用本文： | 朱小蕾,周志华,卢文庆,黄锦凡,彭盘英.由CBr4分子动力学研究观察到的可能的新相[J].物理化学学报,1997,13(9):815-821. |
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| 作者姓名： | 朱小蕾 周志华 卢文庆 黄锦凡 彭盘英 |
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| 作者单位： | Department of Chemistry,Nanjing University,Nanjing 210097 |
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| 摘 要： | 通过分子动力学模拟考察并分析了１０８个分子组成的分子簇相变的结构、能量和动力学行为。结果表明，分子簇经历了由低温单斜相到新相的转变，该相变包含平动和转动相变。
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| 关 键 词： | 分子动力学模拟 CBr4分子簇 相变 |
| 收稿时间： | 1996-11-25 |
| 修稿时间： | 1997-04-21 |
A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr_4 |
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| Zhu Xiaolei,Zhou Zhihua,Lu Wenqing,Huang Jinfan,Peng Panying.A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr_4[J].Acta Physico-Chimica Sinica,1997,13(9):815-821. |
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| Authors: | Zhu Xiaolei Zhou Zhihua Lu Wenqing Huang Jinfan Peng Panying |
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| Institution: | Department of Chemistry,Nanjing University,Nanjing 210097 |
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| Abstract: | A cluster of CBr4 composed of 1o8 molecules has been examined by molecular dynamics (MD) simulations to analyze the structural, energetic, and ldnetic aspects of its phase change. The results showed that the cluster undergoes a change from its low temperature monoclinic phase to a new crystalline phase not yet observed in the bulk when heating,and the phase transition involves both translational and rotational changes. |
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| Keywords: | Molecular dynamics simulation CBr_4 cluster Phase change |
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