Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles

    Authors

    T. M. Inerbaev; S. Seal;A. E. Masunov

    Comments

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    Abbreviated Journal Title

    J. Mol. Model.

    Keywords

    Cerum dioxide; Density functional theory; DFT plus U; Nanoceria; Nanoparticles; Oxygen vacancy; SELF-INTERACTION CORRECTION; ELECTRONIC-STRUCTURE; ELECTRICAL-CONDUCTIVITY; NANOCRYSTALLINE CEO2-X; OXIDE NANOPARTICLES; LATTICE-DEFECTS; 1ST PRINCIPLES; SURFACES; FILMS; 1ST-PRINCIPLES; Biochemistry & Molecular Biology; Biophysics; Chemistry, ; Multidisciplinary; Computer Science, Interdisciplinary Applications

    Abstract

    We report plane wave basis density functional theory (DFT) calculations of the oxygen vacancies formation energy in nanocrystalline CeO (2-x) in comparison with corresponding results for bulk and (111) CeO2 surface. Effects of strong electronic correlation of Ce4f states are taken into account through the use of an effective on-site Coulomb repulsive interaction within DFT+U approach. Different combinations of exchange-correlation functionals and corresponding U values reported in the literature are tested and the obtained results compared with experimental data. We found that both absolute values and trends in oxygen vacancy formation energy depend on the value of U and associated with degree of localization of Ce4f states. Effect of oxygen vacancy and geometry optimization method on spatial spin distribution in model ceria nanoparticles is also discussed.

    Journal Title

    Journal of Molecular Modeling

    Volume

    16

    Issue/Number

    10

    Publication Date

    1-1-2010

    Document Type

    Article

    Language

    English

    First Page

    1617

    Last Page

    1623

    WOS Identifier

    WOS:000281321500007

    ISSN

    1610-2940

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