Lattice potentials as an instrument in crystal chemistry .1. Theory and calculation

被引：7

作者：

Beyer, T ^{[1
]}

Beck, HP ^{[1
]}

机构：

[1] UNIV SAARLAND,FACHRICHTUNG ANORGAN & ANALYT CHEM & RADIOCHEM,D-66041 SAARBRUCKEN,GERMANY

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1997年 / 212卷 / 08期

关键词：

D O I：

10.1524/zkri.1997.212.8.559

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Methods for the calculation of bulk and surface crystal potentials are described. All investigations are based on a simple ionic structure model, in which ail interatomic interactions are described by Coulomb's law. Bulk potentials can be used to evaluate Madelung energies (MAPLE), Madelung factors (ME MF*, PMF, PMF*) and potential surfaces (POPS, PEPS). Surface potentials are an instrument to predict crystal morphologies by means of the Madelung Part of Surface Energy (MAPSE), and to learn about surface adsorption and catalysis.

引用

页码：559 / 564

页数：6

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