Structure and bonding in cryolitic melts a combined study by density functional theory and ionic model calculations

Abstract

Present study aims to analyze the nature of the bonding of ion pairs and formation of Al(III) fluorocomplexes by discussing the detailed ion pair interactions for various microclusters on AlF3/NaF solutions (cryolitic melts). Using a comparative study between the density functional theory and an interionic force-field model calculations developed in our group, the structure of neutral micro clusters in cryolitic melts are analyzed to reveal their bonding characteristics of the ion pairs. Quantum Theory of Atoms in Molecules (QTAIM) analyses were perfomed in order to understand the molecular or ionic interactions both in vacuo and in dielectric continuum. This study provides detailed information about the local structure in cryolitic melts in terms of the bonding interactions between the ions.