STRUCTURE PREDICTIONS IN INORGANIC SOLIDS

被引：30

作者：

FREEMAN, CM ^{[1
]}

CATLOW, CRA ^{[1
]}

机构：

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

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1992年 / 02期

关键词：

D O I：

10.1039/c39920000089

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Energy minimization methods are able to model accurately the crystal structure of the rutile polymorph of titanium dioxide starting from random atomic distributions within the experimentally determined unit cell dimensions; the results suggest how such methods could be used in predicting certain classes of inorganic crystal structure.

引用

页码：89 / 91

页数：3

共 12 条

[1] RUTILE-TYPE COMPOUNDS .4. SIO2, GEO2 AND A COMPARISON WITH OTHER RUTILE-TYPE STRUCTURES
BAUR, WH
KHAN, AA
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1971, B 27 (NOV15): : 2133 - &
[2] 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
[3] CATLOW CRA, 1984, PHYSICA B, V40, P200
[4] DETERMINATION OF 4-CONNECTED FRAMEWORK CRYSTAL-STRUCTURES BY SIMULATED ANNEALING
DEEM, MW
NEWSAM, JM
[J]. NATURE, 1989, 342 (6247) : 260 - 262
[5] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS
DICK, BG
OVERHAUSER, AW
[J]. PHYSICAL REVIEW, 1958, 112 (01): : 90 - 103
[6] CONSISTENT FORCE-FIELD STUDIES OF INTER-MOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS .2. BENCHMARK FOR THE OBJECTIVE COMPARISON OF ALTERNATIVE FORCE-FIELDS
HAGLER, AT
LIFSON, S
DAUBER, P
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) : 5122 - 5130
[7] COMBINATORICS OF CATION-DEFICIENT CLOSE-PACKED STRUCTURES
MCLARNAN, TJ
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1978, 26 (03) : 235 - 244
[8] DISTANCE-REFINEMENT METHOD FOR DETERMINING ATOMIC COORDINATES OF IDEALIZED MODEL STRUCTURES
MEIER, WM
VILLIGER, H
[J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE KRISTALLGEOMETRIE KRISTALLPHYSIK KRISTALLCHEMIE, 1969, 129 (5-6): : 411 - &
[9] PANNETIER J, 1990, NATURE, V346, P242
[10] STRUCTURE PREDICTION OF SILICATE MINERALS USING ENERGY-MINIMIZATION TECHNIQUES
PARKER, SC
CATLOW, CRA
CORMACK, AN
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1984, 40 (JUN): : 200 - 208

← 1 2 →