科研之友
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摘要
Density-functional theory calculations have been carried out to systematically study single surface oxygen vacancies on CeO(2)(111). It is surprisingly found that multiple structures with the two excess electrons localized at different positions can exist. We show that the origin of the multiconfigurations of 4f electrons is a result of geometric relaxation on the surface and strong localization characteristic of 4f electrons in ceria. The importance of 4f electron structures is also presented and discussed. These results may possess implications for our understanding of materials with f electrons.
- 出版日期2009-5
- 单位华东理工大学
