Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces

dc.contributor.author	Cerón M.L.
dc.contributor.author	Gomez T.
dc.contributor.author	Calatayud M.
dc.contributor.author	Cárdenas C.
dc.date.accessioned	2020-09-02T22:14:49Z
dc.date.available	2020-09-02T22:14:49Z
dc.date.issued	2020
dc.identifier	10.1021/acs.jpca.0c00950
dc.identifier.citation	124, 14, 2826-2833
dc.identifier.issn	10895639
dc.identifier.uri	https://hdl.handle.net/20.500.12728/3997
dc.description	Fukui functions (FFs) are chemical descriptors that are useful to explain the reactivity of systems toward electron transfer. Whereas they have been widely employed for molecules, their application to extended systems is scarce. One of the reasons for the limited development of such analysis in solids is the improper evaluation of FFs in the usual computational approaches based on density functional theory and periodic boundary conditions. In this work we compare the available approaches and propose a new method based on the interpolation of partially charged systems that mitigates some of the problems encountered. We discuss the reactivity of alkaline earth oxides (MgO, CaO, SrO, and BaO) in terms of the FF analysis, providing a robust way to account for the higher reactivity of surface oxygen sites compared with bulk sites. Copyright © 2020 American Chemical Society.
dc.language.iso	en
dc.publisher	American Chemical Society
dc.title	Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces
dc.type	Article

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