Atomic Structure of a CeO2 Grain Boundary: The Role of Oxygen Vacancies

Determining both cation and oxygen sublattices of grain boundaries is essential to understand the properties of oxides. Here, with scanning transmission electron microscopy, electron energy-loss spectroscopy, and first-principles calculations, both the Ce and oxygen sublattices of a (210)Σ5 CeO2 gra...

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Veröffentlicht in:	Nano letters 2010-11, Vol.10 (11), p.4668-4672
Hauptverfasser:	Hojo, Hajime, Mizoguchi, Teruyasu, Ohta, Hiromichi, Findlay, Scott D, Shibata, Naoya, Yamamoto, Takahisa, Ikuhara, Yuichi
Format:	Artikel
Sprache:	eng
Schlagworte:	Cerium - chemistry Computer Simulation Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Exact sciences and technology Materials Testing Methods of electronic structure calculations Models, Chemical Models, Molecular Molecular Conformation Oxygen - chemistry Phase Transition Physics
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	Determining both cation and oxygen sublattices of grain boundaries is essential to understand the properties of oxides. Here, with scanning transmission electron microscopy, electron energy-loss spectroscopy, and first-principles calculations, both the Ce and oxygen sublattices of a (210)Σ5 CeO2 grain boundary were determined. Oxygen vacancies are shown to play a crucial role in the stable grain boundary structure. This finding paves the way for a comprehensive understanding of grain boundaries through the atomic scale determination of atom and defect locations.
ISSN:	1530-6984 1530-6992
DOI:	10.1021/nl1029336