Simulating the structures of crystals and their surfaces

被引：6

作者：

Catlow, CRA

Gay, DH

Rohl, AL

Sayle, DC

机构：

[1] Royal Institution of Great Britain, London W1X4BS

来源：

TOPICS IN CATALYSIS | 1996年 / 3卷 / 1-2期

关键词：

computer simulation; surface structures; oxides; silicates; microporous materials;

D O I：

10.1007/BF02431183

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

We review the application of computer simulation techniques to modelling the bulk and surface structures of complex materials. We show how recent developments have led to an increasingly predictive role for such calculations. We describe the use of simulations in modelling the adsorption of molecules on surfaces in problems of direct relevance to current catalytic studies.

引用

页码：135 / 167

页数：33

共 65 条

[1] CALCULATED BULK AND SURFACE-PROPERTIES OF SULFATES [J].

ALLAN, NL ;

ROHL, AL ;

GAY, DH ;

CATLOW, CRA ;

DAVEY, RJ ;

MACKRODT, WC .

FARADAY DISCUSSIONS, 1993, 95 :273-280

[2]

[Anonymous], 1991, Handbook of genetic algorithms

[3] STRUCTURES OF QUATERNARY RU AND SB OXIDES BY COMPUTER-SIMULATION [J].

BATTLE, PD ;

BUSH, TS ;

CATLOW, CRA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (23) :6292-6296

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

BELL, RG ;

JACKSON, RA ;

CATLOW, CRA .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1990, (10) :782-783

[5]

BENTON WJ, 1993, J CHEM SOC CHEM COMM, V95, P281

[6]

*BIOS TECHN INC, 1995, INSIGHT 2 VERS 2 3 6

[7] INTERACTIONS AT THE ORGANIC INORGANIC INTERFACE - BINDING MOTIFS FOR PHOSPHONATES AT THE SURFACE OF BARITE CRYSTALS [J].

BLACK, SN ;

BROMLEY, LA ;

COTTIER, D ;

DAVEY, RJ ;

DOBBS, B ;

ROUT, JE .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (20) :3409-3414

[8] EVOLUTIONARY PROGRAMMING TECHNIQUES FOR PREDICTING INORGANIC CRYSTAL-STRUCTURES [J].

BUSH, TS ;

CATLOW, CRA ;

BATTLE, PD .

JOURNAL OF MATERIALS CHEMISTRY, 1995, 5 (08) :1269-1272

[9]

BUSING WR, WMIN CODE

[10] VANADIUM PENTOXIDE - A COMPOUND WITH 5-COORDINATED VANADIUM ATOMS [J].

BYSTROM, A ;

WILHELMI, KA ;

BROTZEN, O .

ACTA CHEMICA SCANDINAVICA, 1950, 4 (07) :1119-1130

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