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

共 42 条

[1] Allen M.P., 1987, COMPUTER SIMULATION
[2] [Anonymous], 1982, ACS MONOGRAPH
[3] COMPUTER-SIMULATION OF THE MONOCLINIC DISTORTION IN SILICALITE
BELL, RG
JACKSON, RA
CATLOW, CRA
[J]. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1990, (10) : 782 - 783
[4] Born M., 1956, DYNAMICAL THEORY CRY
[5] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[6] RECENT STUDIES USING STATIC SIMULATION TECHNIQUES
CATLOW, CRA
FREEMAN, CM
ROYLE, RL
[J]. PHYSICA B & C, 1985, 131 (1-3): : 1 - 12
[7] DISORDER IN TIO2-X
CATLOW, CRA
JAMES, R
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1982, 384 (1786): : 157 - 173
[8] COMPUTER MODELING OF SOLID-STATE INORGANIC MATERIALS
CATLOW, CRA
PRICE, GD
[J]. NATURE, 1990, 347 (6290) : 243 - 248
[9] COMPUTER MODELING OF SILICATES
CATLOW, CRA
CORMACK, AN
[J]. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1987, 6 (03) : 227 - 250
[10] STRUCTURE PREDICTION OF TRANSITION-METAL OXIDES USING ENERGY-MINIMIZATION TECHNIQUES
CATLOW, CRA
CORMACK, AN
THEOBALD, F
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1984, 40 (JUN): : 195 - 200

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