On the Prediction of Lattice Energy with the Fukui Potential: Some Supports on Hardness Maximization in Inorganic Solids

Abstract

Using perturbation theory within the framework of conceptual density functional theory, we derive a lower bound for the lattice energy of the ionic solids. The main element of the lower bound is the Fukui potential in the nuclei of the molecule corresponding to the unit formula of the solid. Thus, we propose a model to calculate the lattice energy in terms of the Fukui potential. Our method, which is extremely simple, performs well as other methods using the crystal structure information of alkali halide solids. The method proposed here correlates surprisingly well with the experimental data on the lattice energy of a diverse series of solids having even a non-negligible covalent characteristic. Finally, the validity of the maximum hardness principle (MHP) is assessed, showing that in this case, the MHP is limited. © 2022 American Chemical Society. All rights reserved.