A model for the phase stability of arbitrary nanoparticles as a function of size and shape

被引：242

作者：

Barnard, AS

Zapol, P

机构：

[1] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

[2] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

[3] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 09期

关键词：

D O I：

10.1063/1.1775770

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：

A thermodynamic model describing relative stability of different shapes for nanoparticles as a function of their size was developed for arbitrary crystalline solids and applied to group IV semiconductors. The model makes use of various surface, edge and corner energies, and takes into account surface tension. Approximations and importance of each term of the model were analyzed. The predictions for clean and hydrogenated diamond nanoparticles are compared to explicitly calculated density functional results. It is shown that diamond nanocrystal morphology is markedly different from silicon and germanium. (C) 2004 American Institute of Physics.

引用

页码：4276 / 4283

页数：8

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