We will show how the theory of chemical bonding can be adopted, translated, and extended toward materials chemistry, and provide understanding and predictive power for their macroscopic properties. Our bonding models for materials are built up from small cluster fragments, which can be characterized spectroscopically, and treated at high level of ab initio theory (i.e. not DFT). The latter aspect is crucial to gain insight into strongly correlated solids. We will illustrate the approach on borides of transition metals: 3D super-hard alloys, topological Kondo insulators with mixed valency, surface boride catalysts, and 2D borides and supported boron materials. We will show how the promiscuous and fluxional nature of the metal-boron bond (directional or delocalized, covalent or ionic, and ionic with B being an anion or cation) governs all these interesting properties.

Functional 2D and 3D borides

253rd National Meeting (2017)

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