A new molecular-dynamics based approach for molecular crystal structure search -: art. no. 051108

被引：19
|
作者：
Buch, V [1 ]
Martonák, R
Parrinello, M
机构：
[1] Hebrew Univ Jerusalem, Fritz Haber Inst Mol Dynam, IL-91904 Jerusalem, Israel
[2] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland
[3] Slovak Tech Univ, Dept Phys FE1, Bratislava 81219, Slovakia
来源：
JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 05期
关键词：
D O I：
10.1063/1.2000230
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 new molecular-dynamics based approach is proposed to search for candidate crystal structures of molecular solids. The procedure is based on the observation of spontaneous transitions between ordered and disordered states in molecular-dynamics simulations of an artificial periodic system with a small unit cell. In such a way only the most stable structures are automatically selected. The method can be applied to the solution of crystal structures from low-quality or very complex diffraction data. Tests are presented for H2O-ice polymorphs. (C) 2005 American Institute of Physics.
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页数：4
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