Size and Shape Dependent Surface Free Energy of Metallic Nanoparticles

被引：12

作者：

Xiong, Shiyun ^{[1
,2
]}

Qi, Weihong ^{[1
,2
]}

Huang, Baiyun ^{[3
]}

Wang, Mingpu ^{[1
,2
]}

Cheng, Yajuan ^{[1
,2
]}

Li, Yejun ^{[1
,2
]}

机构：

[1] Cent S Univ, Sch Mat Sci & Engn, Changsha 410083, Peoples R China

[2] Minist Educ, Key Lab Nonferrous Mat Sci & Engn, Changsha 410083, Peoples R China

[3] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2011年 / 8卷 / 12期

基金：

中国博士后科学基金;

关键词：

Nanoparticles; Surface Free Energy; Shape Effect; COHESIVE ENERGY; PARTICLES; CRYSTALS;

D O I：

10.1166/jctn.2011.1982

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A model on size and shape dependent surface free energy of metallic nanoparticles has been developed by considering the relaxation and different contributions of face-, edge- and corner-atoms to surface free energy (SFE). It is found that the SFE is different for different shapes and falls down as the number of atoms (particle size) decreases. The size effect on SFE is not conspicuous when the atom number reaches to several thousand while the shape effect could remain. The model can also be used to predict the cohesive energy of nanoparticles, and the predictions agree well with available theoretical and experimental values for Au, Ag, Cu, Mo and W. Moreover, it is also proved that a recent model of surface free energy for spherical nanoparticles hold the same case with the present model.

引用

页码：2477 / 2481

页数：5

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