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Lattice potentials as an instrument in crystal chemistry. I. Theory and calculation1
Published/Copyright:
July 28, 2010
Abstract
Methods for the calculation of bulk and surface crystal potentials are described. All investigations are based on a simple ionic structure model, in which all interatomic interactions are described by Coulomb's law. Bulk potentials can be used to evaluate Madelung energies (MAPLE), Madelung factors (MF, 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.
Published Online: 2010-7-28
Published in Print: 1997-8-1
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
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Articles in the same Issue
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- Lattice potentials as an instrument in crystal chemistry. II. Applications to the crystal bulk1
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