Solving crystal structures from powder diffraction data using Genetic Algorithms

被引：1

作者：

Kariuki, BM ^{[1
]}

Harris, KDM ^{[1
]}

Johnston, RL ^{[1
]}

机构：

[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2001年 / 356卷

关键词：

powder diffraction; genetic algorithm; crystal structure solution;

D O I：

10.1080/10587250108023725

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Many solids can be prepared only as microcrystalline powders and are nor suitable for investigation by single crystal diffraction methods. To establish the structural properties of such materials, it is necessary to solve the crystal structure directly from powder diffraction data. Here we highlight fundamentals and applications of a method for structure solution from powder diffraction data in which a hypersurface based on the profile R-factor is searched using Genetic Algorithm techniques.

引用

页码：469 / 481

页数：13

共 27 条

[1] Structure of the polymer electrolyte poly(ethylene oxide)(3): LiN(SO2CF3)(2) determined by powder diffraction using a powerful Monte Carlo approach [J].

Andreev, YG ;

Lightfoot, P ;

Bruce, PG .

CHEMICAL COMMUNICATIONS, 1996, (18) :2169-2170

[2] Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibility [J].

Andreev, YG ;

MacGlashan, GS ;

Bruce, PG .

PHYSICAL REVIEW B, 1997, 55 (18) :12011-12017

[3]

CALCAGNO P, UNPUB

[4]

Csoka T, 1998, MATER SCI FORUM, V278-2, P294, DOI 10.4028/www.scientific.net/MSF.278-281.294

[5] Routine determination of molecular crystal structures from powder diffraction data [J].

David, WIF ;

Shankland, K ;

Shankland, N .

CHEMICAL COMMUNICATIONS, 1998, (08) :931-932

[6]

ENGEL GE, IN PRESS J APPL CRYS

[7] Crystal structure solution from powder diffraction data by the Monte Carlo method [J].

Harris, KDM ;

Kariuki, BM ;

Tremayne, M .

EPDIC 5, PTS 1 AND 2, 1998, 278-2 :32-37

[8] Crystal structure determination from powder diffraction data [J].

Harris, KDM ;

Tremayne, M .

CHEMISTRY OF MATERIALS, 1996, 8 (11) :2554-2570

[9] CRYSTAL-STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA BY MONTE-CARLO METHODS [J].

HARRIS, KDM ;

TREMAYNE, M ;

LIGHTFOOT, P ;

BRUCE, PG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (08) :3543-3547

[10] The genetic algorithm: Foundations and applications in structure solution from powder diffraction data [J].

Harris, KDM ;

Johnston, RL ;

Kariuki, BM .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1998, 54 :632-645

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