HABIT - A PROGRAM FOR PREDICTING THE MORPHOLOGY OF MOLECULAR-CRYSTALS

被引：119

作者：

GLYDESDALE, G ^{[1
]}

DOCHERTY, R ^{[1
]}

ROBERTS, KJ ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 64卷 / 02期

关键词：

MORPHOLOGY; CRYSTAL SHAPE; FACES; RELATIVE GROWTH RATES; ATTACHMENT ENERGIES;

D O I：

10.1016/0010-4655(91)90040-R

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A FORTRAN program HABIT, which has been developed to aid in morphological predictions of molecular crystals, is described. The program generates a three-dimensional model of the crystal by translating a unit cell along the crystal directions to create a sphere limited by a user-defined radius. By a pairwise summation of the atom-atom interactions between a central molecule and all other molecules inside the sphere, the program calculates the lattice, slice and attachment energies. Since the attachment energy can be used as a measure of relative growth rate, inputting a list of growth faces results in the attachment energy model of the crystal habit. An interface is provided to directly view this predicted morphology using the crystal drawing program SHAPE. A summary detailing the program operation and calculations along with sample results is given.

引用

页码：311 / 328

页数：18

共 31 条

[1]

BENNEMA P, 1980, J CRYST GROWTH, V49, P145

[2]

Bennema P., 1987, MORPHOLOGY CRYSTALS

[3] TOWARD AN ABINITIO DERIVATION OF CRYSTAL MORPHOLOGY [J].

BERKOVITCHYELLIN, Z .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (26) :8239-8253

[4] EXPERIMENTAL AND THEORETICAL MORPHOLOGY OF P-NITRO P'-METHYL BENZILIDINE ANILINE, A NON-LINEAR OPTIC MATERIAL [J].

BLACK, SN ;

DAVEY, RJ ;

MCLEAN, TD .

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1988, 161 :283-290

[5] THE ENERGETICS OF HYDROGEN-BONDED PROTON-EXCHANGE IN TEREPHTHALIC ACID [J].

BLACK, SN ;

PULLEN, D .

JOURNAL OF SOLID STATE CHEMISTRY, 1989, 79 (02) :293-295

[6]

Bravais A., 1913, ETUDES CRYSTALLOGRAP

[7] TABLES OF 2ND VIRIAL AND LOW-PRESSURE JOULE-THOMSON COEFFICIENTS FOR INTERMOLECULAR POTENTIALS WITH EXPONENTIAL REPULSION [J].

BUCKINGHAM, RA ;

CORNER, J .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1947, 189 (1016) :118-129

[8]

Cox J.D., 1970, THERMOCHEMISTRY ORGA

[9] MORANG - A COMPUTER-PROGRAM DESIGNED TO AID IN THE DETERMINATIONS OF CRYSTAL MORPHOLOGY [J].

DOCHERTY, R ;

ROBERTS, KJ ;

DOWTY, E .

COMPUTER PHYSICS COMMUNICATIONS, 1988, 51 (03) :423-430

[10] MODELING THE MORPHOLOGY OF MOLECULAR-CRYSTALS - APPLICATION TO ANTHRACENE, BIPHENYL AND BETA-SUCCINIC ACID [J].

DOCHERTY, R ;

ROBERTS, KJ .

JOURNAL OF CRYSTAL GROWTH, 1988, 88 (02) :159-168

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