Ideal gas pressure bath:: a method for applying hydrostatic pressure in the computer simulation of nanoparticles

被引：21

作者：

Gruenwald, M. ^{[1
]}

Dellago, C. ^{[1
]}

机构：

[1] Univ Vienna, Fac Phys, Ctr Computat Mat Sci, Vienna, Austria

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 22-24期

关键词：

nanoparticles; computer simulation; hydrostatic pressure; ideal gas pressure bath;

D O I：

10.1080/00268970600968052

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 present a method for applying hydrostatic pressure in the computer simulation of nanoparticles, using an ideal gas as the pressure medium and thermostat. As the equation of state is known for the ideal gas, the exerted pressure can easily be tuned by adjusting the number of gas particles, while the temperature is controlled by their kinetic energy. Applying this method, we study the pressure-induced transformation from the four-coordinate wurtzite to the six-coordinate rocksalt structure in faceted CdSe nanocrystals. The transformation involves the consecutive sliding of parallel (100) planes and proceeds through a five-coordinate intermediate structure.

引用

页码：3709 / 3715

页数：7

共 21 条

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