Divide-and-Conquer Chemical Bonding Models for Materials: A Tool for Materials Design at the Electronic Level

Abstract

Chemical bonding, traditionally being the language of chemists, gives a wealth of intuitive shortcuts in understanding structure, properties, and reactivity of molecules. An analogous language based on structure or even just formula of materials would give tremendous advantage in materials discovery and rational tuning of their properties. The present perspective focuses on the “local”, chemical approaches to rationalizing the chemical bonding in materials. The “divide” part of the approach consists of isolating relevant small fragments from the solid, either through electron localization schemes or through directly considering small cluster fragments possessing bonding elements of the solid. The fragment is analyzed with state-of-the-art theory and experiment. Once the local bonding elements in the small unit and their relationship to structure and possible properties are realized, they get supplemented with energy content and mapped back onto the material, eventually enabling strategic modifications and...