CHARACTERIZATION OF THE BONDING IN V2O5 AND SNF4 FROM A TOPOLOGICAL ANALYSIS OF THE ELECTRON LOCALIZATION FUNCTION

The topological analysis of the ELF localization function provides a r eliable tool to discuss the nature of chemical bonds in molecules and solids. The gradient of ELF forms a vector field which allows to defin e the localization attractors. There are chemically three types of att ractors: core, bonding and non-bonding. The organization of the bondin g and non-bonding attractors around the cores provides the objective c riteria to classify chemical bonds. In electron-shared interactions (e .g. covalent, dative, metallic) there is always at least one attractor near the bond line between the core attractors of the linked atoms. T his method of analysis has been applied to V2O5 and SnF4. In both case s, there is no bonding attractor and therefore the different bonds sur rounding the cations, all belong to the unshared-electron interaction type. Moreover, the localization of the anion non-bonding attractors p rovides a clue to understanding the different bond lengths in these ma terials.