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

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    Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces
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    • M. L. Cerón
      M. L. Cerón
      Facultad de Ingenierı́a, Universidad Finis Terrae, Av. Pedro de Valdivia 1509, Providencia, Santiago, Chile
      More by M. L. Cerón
    • T. Gomez
      T. Gomez
      Theoretical and Computational Chemistry Center, Institute of Applied Chemical Sciences, Faculty of Engineering, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, Santiago, Chile
      More by T. Gomez
    • M. Calatayud*
      M. Calatayud
      Sorbonne Université, CNRS, Laboratoire de Chimie Théorique, LCT, F. 75005 Paris, France
      *Email: [email protected]. Phone: +33 (0)1 44272505. Fax: +33 (0)1 44274117.
      More by M. Calatayud
      Orcidhttp://orcid.org/0000-0003-0555-8938
    • C. Cárdenas*
      C. Cárdenas
      Departamento de Fı́sica, Facultad de Ciencias, Universidad de Chile, Casilla 635, Santiago, Chile
      Centro para el Desarrollo de la Nanociencia y la Nanotecnologı́a (CEDENNA), Avda. Ecuador 3493, Santiago 9170124, Chile
      *Email: [email protected]. Phone: +56 (2) 229787161.
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      Orcidhttp://orcid.org/0000-0002-0648-6502
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2020, 124, 14, 2826–2833
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    https://doi.org/10.1021/acs.jpca.0c00950
    Published March 12, 2020
    Copyright © 2020 American Chemical Society
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    Abstract

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    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

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.0c00950.

    • Computed properties of bulk systems, geometrical parameters of surfaces, FFs computed using different approaches and MO systems, geometrical structures of asymmetric slab models (POSCAR format), python script to interpolate charge density files, and examples of application (PDF)

    • Fukui interpolation script (ZIP)

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2020, 124, 14, 2826–2833
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpca.0c00950
    Published March 12, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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