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Molecular dynamics study of melting proprieties of gold nanorods
Journal of Molecular Liquids ( IF 5.3 ) Pub Date : 2018-04-11
R. Essajai, N. Hassanain

The melting properties of gold nanorods (AuNRs) are investigated by means of molecular dynamics simulations based on the Embedded-Atom-Method (EAM) potential. The diameters and lengths of the AuNRs are varied from 2.03 nm to 9.44 nm and from 19.43 nm to 93.04 nm, respectively. The premelting of AuNRs is characterized by studying the variation of the Lindemann index with temperature. The simulation results revealed that the melting of AuNR surface is an inhomogeneous, gradually occurring process. This behavior is discussed in the context of the surface atoms of AuNRs requiring different energy values to lose the solid ordering resulting from the fact that they are in contact with irregular number of nearest-neighbors. Furthermore, the ratio between the premelting temperature (Tsm) and melting temperature (Tpm) of the AuNR (also called premelting ratio (Tsm/Tpm)) is calculated for all sizes to provide a new insight into the size dependence of the premelting phenomenon. It is found that the AuNR premelting ratio increases as NP size decreases, thus suggesting that the premelting phenomenon is less pronounced in the smallest NPs.



中文翻译:

金纳米棒熔化特性的分子动力学研究

金纳米棒(AuNRs)的熔融性能是通过基于嵌入原子方法(EAM)势的分子动力学模拟研究的。AuNR的直径和长度分别从2.03nm至9.44nm和从19.43nm至93.04nm变化。通过研究Lindemann指数随温度的变化来表征AuNRs的预熔融。仿真结果表明,AuNR表面的熔化是一个不均匀的,逐渐发生的过程。在要求不同能量值以失去固体有序性的AuNRs表面原子的背景下讨论了此行为,这是由于它们与不规则数量的最近邻接触。此外,预熔温度(T sm)和AuNR的熔融温度(T pm)(也称为预熔融比(T sm / T pm)),可以计算出所有尺寸,以提供对预熔融现象的尺寸依赖性的新认识。发现随着NP尺寸的减小,AuNR的预熔比增加,因此表明在最小的NP中预熔现象不太明显。

更新日期:2018-04-11
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