Molecular dynamics simulations on the melting of gold nanoparticles

被引：44
|
作者：
Qiao, Zhiwei [1 ]
Feng, Haijun [1 ]
Zhou, Jian [1 ]
机构：
[1] S China Univ Technol, Sch Chem & Chem Engn, Guangdong Prov Key Lab Green Chem Prod Technol, Guangzhou, Guangdong, Peoples R China
来源：
PHASE TRANSITIONS | 2014年 / 87卷 / 01期
关键词：
molecular dynamics simulation; nanoparticle; melting point; gold; molecular simulation; solid-liquid transition; AU NANOPARTICLES; FORCE-FIELD; CLUSTERS; POINT; TEMPERATURE; TRANSITION; SURFACES;
D O I：
10.1080/01411594.2013.798410
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
Molecular dynamics is employed to study the melting of bulk gold and gold nanoparticles. PCFF, Sutton-Chen and COMPASS force fields are adopted to study the melting point of bulk gold and we find out that the Sutton-Chen force field is the most accurate model in predicting the melting point of bulk gold. Consequently, the Sutton-Chen force field is applied to study the melting points of spherical gold nanoparticles with different diameters. Variations of diffusion coefficient, potential energy and translational order parameter with temperature are analyzed. The simulated melting points of gold nanoparticles are between 615 approximate to 1115K, which are much lower than that of bulk gold (1336K). As the diameter of gold nanoparticle drops, the melting point also descends. The melting mechanism is also analyzed for gold nanoparticles.
引用
收藏
页码：59 / 70
页数：12
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