Prediction of crystal structures

被引：84
作者：
Schmidt, MU
Englert, U
机构：
[1] Institut für Anorganische Chemie, Technische Hochschule Aachen, D-52074 Aachen
来源：
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS | 1996年 / 10期
关键词：
D O I：
10.1039/dt9960002077
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The atom-atom potential method has been demonstrated to quantify intermolecular interactions in molecular crystals of organometallic compounds. A sufficiently general minimization program with a robust steepest-descent algorithm has been used successfully to show that experimentally determined crystal structures correspond to energy minima. The algorithm may be used to predict hitherto unknown crystal structures starting from random packings.
引用
收藏
页码：2077 / 2082
页数：6
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