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

被引：0
|
作者：
Talgat M. Inerbaev
Sudipta Seal
Artëm E. Masunov
机构：
[1] University of Central Florida,NanoScience Technology Center
[2] University of Central Florida,Department of Mechanical, Material and Aerospace Engineering
[3] University of Central Florida,Advanced Materials Processing and Analysis Center
[4] University of Central Florida,Department of Chemistry
[5] University of Central Florida,Department of Physics
[6] University of Central Florida,Florida Solar Energy Center
来源：
Journal of Molecular Modeling | 2010年 / 16卷
关键词：
Cerum dioxide; Density functional theory; DFT+U; Nanoceria; Nanoparticles; Oxygen vacancy;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We report plane wave basis density functional theory (DFT) calculations of the oxygen vacancies formation energy in nanocrystalline CeO2-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.
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页码：1617 / 1623
页数：6
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