Investigation of melting and freezing of Ag-Au alloy nanoclusters supported on carbon nanotube using molecular dynamics simulations

被引：21

作者：

Akbarzadeh, Hamed ^{[1
]}

Abbaspour, Mohsen ^{[1
]}

机构：

[1] Hakim Sabzevari Univ, Fac Basic Sci, Dept Chem, Sabzevar 9617976487, Iran

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2016年 / 216卷

关键词：

Molecular dynamics simulation; Ag-Au nanocluster; Nanotube supported; Surface wetting; BIMETALLIC NANOPARTICLES; GOLD NANOPARTICLES; THERMAL EVOLUTION; GAS-ADSORPTION; METAL-CLUSTERS; CATALYSIS; SIZE; SURFACE; GROWTH; NI;

D O I：

10.1016/j.molliq.2016.02.007

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：

We have simulated the heating and cooling processes of Ag-Au alloy nanoclusters of 256 atoms with the different mole fractions supported on single walled carbon nanotube with the different diameters in the range of 100-1700 K. The hysteresis in energy and in-plane radial distribution function curves, irreversibility of structural change with temperature, surface wetting, and change of the nanocluster melting point with change of the Au mole fraction and the nanotube diameter have been investigated by analyzing the obtained data from the simulations. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：671 / 682

页数：12

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