Lattice potentials as an instrument in crystal chemistry. III. Applications to crystal surfaces 1

Abstract

Abstract Some applications of surface potential and MAPSE (Madelung Part of Surface Energy) calculations are presented. MAPSE is a useful tool for the prediction of crystal morphologies and the terminating ion layer in crystal, surfaces. The surface specific part of a lattice potential, called epi-potential can be used to analyse the range of surface effects and to study the potential topology in epi-potential maps. These maps of crystal surfaces show the positions of the next one or two missing ion layers above the surface as active centres for reactions and adsorption phenomena. We present here calculations for NaCl, CaF2 and some members of the PbFCl and the PbCl2 structure family.