| Pt-Au合金团簇热力学性质分子动力学模拟研究 |
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| 引用本文： | 罗强,陈未,张智. Pt-Au合金团簇热力学性质分子动力学模拟研究[J]. 分子科学学报, 2012, 28(2): 153-156 |
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| 作者姓名： | 罗强 陈未 张智 |
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| 作者单位： | 1. 西南石油大学理学院,四川成都,610500
2. 西南石油大学石油工程学院,四川成都,610500 |
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| 基金项目： | 国家科技支撑计划基金资助项目 |
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| 摘 要： | 采用分子动力学方法和原子嵌入法模型势模拟了Pt原子和Au原子合金纳米团簇的熔化过程,研究了这些金属原子纳米团簇熔点与团簇组分的关系,发现不同组分纳米团簇的熔点不是单调变化的,同时均出现了负热容现象.通过对各种团簇溶化前后结构的比较研究,分析了导致这种现象的原因.
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| 关 键 词： | 纳米团簇 熔点 负热容 分子动力学模拟 |
A molecular dynamics study on Pt-Au alloy clusters of thermodynamic properties |
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| LUO Qiang , CHEN Wei , ZHANG Zhi. A molecular dynamics study on Pt-Au alloy clusters of thermodynamic properties[J]. Journal of Molecular Science, 2012, 28(2): 153-156 |
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| Authors: | LUO Qiang CHEN Wei ZHANG Zhi |
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| Affiliation: | 1.School of Sciences,Southwest Petroleum University,Chengdu 610500,China; 2.School of Petroleum Engineering,Southwest Petroleum University,Chengdu 610500,China) |
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| Abstract: | The melting processes of gold and platinum nanoclusters containing different atoms were simulated by using molecular dynamics.The relationship between the melting point and the combination of the clusters was studied and found that the melting point do not decrease monotonically with cluster combination.The results indicate that all the nanoclusters have negative heat capacity around the melting points.The reason of leading to this phenomenon analyzed by computers. |
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| Keywords: | nanocluster melting point negative heat capacity molecular dynamics simulation |
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