Transferable deformation-dipole model for ionic materials

Abstract

A model for the ionic interactions in polyvalent metal halides was originally built for chloroaluminate clusters using an analysis of data on static and dynamic structure of their molecular monomers [for a review see M. P. Tosi, Phys. Chem. Liquids 43, 409 (2005)]. Recently, by continuing the deformation-dipole model calculations, the transferability of the halogen parameters was tested through the calculation of the structure of alkali halides and alkaline-earth halides. In this work we test the usefulness of the deformation-dipole model in the study of ionic materials by examining the transferability of the overlap parameters for the halogen ions across families of halide compounds. Following a comparative discussion of alkali and alkaline-earth halide monomers near equilibrium, results on alkaline-earth halides are given. By using the transferable ionic potential model we also calculate the equilibrium structure of the molecular clusters, as well as the vibrational frequencies of ACl(4) compounds (where A = U, Np, Pu, Am and Th).