Determination of structure candidates of simple crystalline AB2 systems

被引：48

作者：

Wevers, MAC ^{[1
]}

Schon, JC ^{[1
]}

Jansen, M ^{[1
]}

机构：

[1] Univ Bonn, Inst Anorgan Chem, D-53121 Bonn, Germany

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 1998年 / 136卷 / 02期

关键词：

alkaline-earth halides; simulated annealing; structure prediction; potential energy surface;

D O I：

10.1006/jssc.1997.7688

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The potential energy surface of the fluorides and chlorides of magnesium and calcium is studied using a global optimization method (simulated annealing), Emerging configurations exhibit a structure variance very similar to that of real crystalline AB(2) systems. The local minima suggest new possible structure types in AB(2) systems. The influence of the variation of potential parameters on the resulting configurations is investigated and discussed. (C) 1998 Academic Press.

引用

页码：233 / 246

页数：14

共 40 条

[1]

Ballhausen C. J, 1962, INTRO LIGAND FIELD T

[2]

BASSI IW, 1982, Z KRISTALLOGR, V159, P297

[3] COMPUTER-SIMULATION OF THE MONOCLINIC DISTORTION IN SILICALITE [J].