Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide Clusters

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Abstract

This paper concerns the accurate description of the surface oxygen reactivity for the alkaline earth metal oxides using local DFT-based reactivity indices. The cumbersome periodic boundary conditions calculations, typically required to probe the reactivity of such systems, are avoided by the construction of a reliable cluster model. The standard Fukui function concept of conceptual DFT is generalized to include the contribution from not only the HOMO and the LUMO but also from other chemically relevant orbitals. Results prove that this approach is a valuable and straightforward alternative to the reactivity calculation of extended systems.

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