Exploring polymorphism:: The case of benzene

被引：118

作者：

Raiteri, P

Martonák, R

Parrinello, M

机构：

[1] ETH Zentrum, Dept Chem, CH-6900 Lugano, Switzerland

[2] ETH Zentrum, Angew Biowissensch, CH-6900 Lugano, Switzerland

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2005年 / 44卷 / 24期

关键词：

crystal structure prediction; molecular dynamics; phase transitions; polymorphism;

D O I：

10.1002/anie.200462760

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Chemical Equation Presented) Gazing into the crystal ball: The prediction of crystal structures is one of the most challenging problems in theoretical chemistry. In the metadynamics approach described, the search for stable polymorphs is guided by the Gibbs free energy and takes the role of temperature and pressure fully into account. This method was used to predict the polymorphs of benzene (see picture) and solve many contradictions and uncertainties about its phase diagram. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

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收藏

页码：3769 / 3773

页数：5

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