INORGANIC CRYSTAL-STRUCTURE PREDICTION USING SIMPLIFIED POTENTIALS AND EXPERIMENTAL UNIT CELLS - APPLICATION TO THE POLYMORPHS OF TITANIUM-DIOXIDE

被引：78

作者：

FREEMAN, CM ^{[1
]}

NEWSAM, JM ^{[1
]}

LEVINE, SM ^{[1
]}

CATLOW, CRA ^{[1
]}

机构：

[1] UCL ROYAL INST GREAT BRITAIN, LONDON W1X 4BS, ENGLAND

来源：

JOURNAL OF MATERIALS CHEMISTRY | 1993年 / 3卷 / 05期

关键词：

COMPUTER SIMULATION; CRYSTAL STRUCTURE PREDICTION; SIMULATED ANNEALING; TITANIA;

D O I：

10.1039/jm9930300531

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：

The use of lattice energy minimization techniques to generate the structures of titanium dioxide polymorphs is demonstrated, given cell dimensions and contents without symmetry or geometry assumptions. The method yields the structures of rutile, anatase and brookite and, additionally, the TiO2(II) structure. Combine with cell data from, for example, powder diffraction, the procedure will be of value in crystal structure solution.

引用

页码：531 / 535

页数：5

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