Molecular dynamics study of melting properties of gold nanorods

被引:14
作者
Essajai, R. [1 ]
Hassanain, N. [1 ]
机构
[1] Mohammed V Univ, Fac Sci, Ctr Rech Energie, Equipe Semicond & Technol Capteurs Envirornm STCE, BP 1014, Rabat, Morocco
关键词
Size effect; Gold nanorods; Thermodynamic properties; Melting temperature; Premelting temperature; MD simulations; COHESIVE ENERGY; THERMAL-CONDUCTIVITY; SIZE DEPENDENCE; NANOPARTICLES; TEMPERATURE; SIMULATION; SURFACES; BEHAVIOR; ORDER;
D O I
10.1016/j.molliq.2018.04.051
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 (T-sm) and melting temperature (T-pm) of the AuNR (also called premelting ratio (T-sm/T-pm)) 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. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码:402 / 410
页数:9
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