| 铜原子纳米团簇热力学性质的分子动力学模拟研究 |
| |
| 引用本文： | 毋志民,王新强.铜原子纳米团簇热力学性质的分子动力学模拟研究[J].原子与分子物理学报,2006,23(2):222-226. |
| |
| 作者姓名： | 毋志民 王新强 |
| |
| 作者单位： | 重庆大学数理学院物理系,重庆,400044 |
| |
| 基金项目： | 致谢 感谢重庆市科委应用基础研究基金对本文研究的资助,也感谢四川大学720所侯氢教授无偿提供的模拟程序. |
| |
| 摘 要： | 利用分子动力学模拟方法,研究了CuN(N=80,140,216,312,408,500,628和736)纳米团簇在热化和冷凝过程中结构和热力学性质的变化,模型采用的是Johnson的EAM作用势.模拟结果表明:铜团簇的熔点和凝固点随其尺寸线性增加,并逐渐向大块晶体靠拢;所有团簇的凝固点都低于熔点,出现凝固过程中的滞后现象;在熔点和凝固点附近,团簇都具有负热容特性,负热容是由相变前后团簇内部结构突变引起的.
|
| 关 键 词： | 铜原子纳米团簇 分子动力学模拟 热力学 |
| 文章编号： | 1000-0364（2006）02-0222-05 |
| 收稿时间： | 2005-02-21 |
| 修稿时间： | 2005-02-21 |
Study on the thermodynamic properties of CuN nanoclusters by molecular dynamics simulation |
| |
| WU Zhi-min,WANG Xin-qiang.Study on the thermodynamic properties of CuN nanoclusters by molecular dynamics simulation[J].Journal of Atomic and Molecular Physics,2006,23(2):222-226. |
| |
| Authors: | WU Zhi-min WANG Xin-qiang |
| |
| Institution: | Department of Physics, College of Science, Chongqing University, Chongqing 40044, P. R. China |
| |
| Abstract: | The thermodynamic properties of Cu_N(N=80,140, 216,312,408,500,628 and 736) nanoclusters during melting and freezing processes have been studied by molecular dynamics simulation technique within the framework of EAM.The results indicates that the melting and freezing points of Cu_N nanoclusters increase linearly with size,and approach to bulk crystal's gradually.For the same cluster,the freezing point is lower than its melting point.Hysteresis in the melting/freezing transition is observed.All the nanoclusters have negative heat capacity around the melting and freezing points,which is generated by the abrupt structure jump. |
| |
| Keywords: | Cu nanocluster molecular dynamics simulation thermodynamics |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
|
