Title

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

Authors

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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