文献类型：期刊文献

英文题名：Multiple configurations of the two excess 4f electrons on defective CeO₂(111): Origin and implications

作者：Li, Hui-Ying[1];Wang, Hai-Feng[1];Gong, Xue-Qing[1];Guo, Yang-Long[1];Guo, Yun[1];Lu, Guanzhong[1];Hu, P.[2]

机构：[1]E China Univ Sci & Technol, Res Inst Ind Catalysis, Labs Adv Mat, Shanghai 200237, Peoples R China;[2]Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland

年份：2009

卷号：79

期号：19

外文期刊名：PHYSICAL REVIEW B

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000266501300023)】；

基金：This work is financially supported by the National Basic Research Program (Grant No. 2004CB719500), the International Science and Technology Cooperation Program (Grant No. 2006DFA42740), the 111 Project (Grant No. B08021), and the National Natural Science Foundation of China (Grants No. 20703017 and No. 20601008 ). X. Q. G also thanks ECUST for the startup funding ( Grant No. YJ0142142).

语种：英文

外文关键词：cerium compounds; density functional theory; localised states; surface states; vacancies (crystal)

摘要：Density-functional theory calculations have been carried out to systematically study single surface oxygen vacancies on CeO2(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.