Abstract
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.
| Original language | English |
|---|---|
| Article number | 193401 |
| Number of pages | 4 |
| Journal | Physical Review B (Condensed Matter) |
| Volume | 79 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - May 2009 |
Keywords
- cerium compounds
- density functional theory
- localised states
- surface states
- vacancies (crystal)
- SURFACE OXYGEN-ATOMS
- LOW-INDEX SURFACES
- MICROSCOPIC OBSERVATIONS
- CERIA SURFACES
- OXIDATION
- OXIDE
- BEHAVIOR
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Li, H.-Y., Wang, H.-F., Gong, X.-Q., Guo, Y.-L., Guo, Y., Lu, G., & Hu, P. (2009). Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications. Physical Review B (Condensed Matter), 79(19), Article 193401. https://doi.org/10.1103/PhysRevB.79.193401
Li, Hui-Ying ; Wang, Hai-Feng ; Gong, Xue-Qing et al. / Multiple configurations of the two excess 4f electrons on defective CeO2(111) : Origin and implications. In: Physical Review B (Condensed Matter). 2009 ; Vol. 79, No. 19.
@article{1575657c349f4d8db19b71eb253c7df7,
title = "Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications",
abstract = "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.",
keywords = "cerium compounds, density functional theory, localised states, surface states, vacancies (crystal), SURFACE OXYGEN-ATOMS, LOW-INDEX SURFACES, MICROSCOPIC OBSERVATIONS, CERIA SURFACES, OXIDATION, OXIDE, BEHAVIOR",
author = "Hui-Ying Li and Hai-Feng Wang and Xue-Qing Gong and Yang-Long Guo and Yun Guo and Guanzhong Lu and P. Hu",
year = "2009",
month = may,
doi = "10.1103/PhysRevB.79.193401",
language = "English",
volume = "79",
journal = "Physical Review B (Condensed Matter)",
issn = "1098-0121",
publisher = "American Institute of Physics Publising LLC",
number = "19",
}
Li, H-Y, Wang, H-F, Gong, X-Q, Guo, Y-L, Guo, Y, Lu, G & Hu, P 2009, 'Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications', Physical Review B (Condensed Matter), vol. 79, no. 19, 193401. https://doi.org/10.1103/PhysRevB.79.193401
Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications. / Li, Hui-Ying; Wang, Hai-Feng; Gong, Xue-Qing et al.
In: Physical Review B (Condensed Matter), Vol. 79, No. 19, 193401, 05.2009.
Research output: Contribution to journal › Article › peer-review
TY - JOUR
T1 - Multiple configurations of the two excess 4f electrons on defective CeO2(111)
T2 - Origin and implications
AU - Li, Hui-Ying
AU - Wang, Hai-Feng
AU - Gong, Xue-Qing
AU - Guo, Yang-Long
AU - Guo, Yun
AU - Lu, Guanzhong
AU - Hu, P.
PY - 2009/5
Y1 - 2009/5
N2 - 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.
AB - 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.
KW - cerium compounds
KW - density functional theory
KW - localised states
KW - surface states
KW - vacancies (crystal)
KW - SURFACE OXYGEN-ATOMS
KW - LOW-INDEX SURFACES
KW - MICROSCOPIC OBSERVATIONS
KW - CERIA SURFACES
KW - OXIDATION
KW - OXIDE
KW - BEHAVIOR
U2 - 10.1103/PhysRevB.79.193401
DO - 10.1103/PhysRevB.79.193401
M3 - Article
SN - 1098-0121
VL - 79
JO - Physical Review B (Condensed Matter)
JF - Physical Review B (Condensed Matter)
IS - 19
M1 - 193401
ER -
Li HY, Wang HF, Gong XQ, Guo YL, Guo Y, Lu G et al. Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications. Physical Review B (Condensed Matter). 2009 May;79(19):193401. doi: 10.1103/PhysRevB.79.193401
