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

被引：20

作者：

Inerbaev, Talgat M. ^{[1
]}

Seal, Sudipta ^{[1
,2
,3
]}

Masunov, Artem E. ^{[1
,4
,5
]}

机构：

[1] Univ Cent Florida, NanoSci Technol Ctr, Orlando, FL 32826 USA

[2] Univ Cent Florida, Dept Mech Mat & Aerosp Engn, Orlando, FL 32816 USA

[3] Univ Cent Florida, Adv Mat Proc & Anal Ctr, Orlando, FL 32816 USA

[4] Univ Cent Florida, Dept Chem, Orlando, FL 32816 USA

[5] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA

来源：

JOURNAL OF MOLECULAR MODELING | 2010年 / 16卷 / 10期

关键词：

Cerum dioxide; Density functional theory; DFT plus U; Nanoceria; Nanoparticles; Oxygen vacancy; SELF-INTERACTION CORRECTION; ELECTRONIC-STRUCTURE; ELECTRICAL-CONDUCTIVITY; LATTICE-DEFECTS; CEO2; SURFACES; OXIDES; PURE;

D O I：

10.1007/s00894-010-0671-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：1617 / 1623

页数：7

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