Assignment of Ce XANES spectra for CeO2 and CeO1.75 and effect of oxygen vacancy

Hirohide Nakamatsu, T. Mukoyama

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)

Abstract

Theoretical XANES spectra for CeO2 and vacancy-including CeO1.75 are obtained in the framework of the L2 method with the first-principles molecular orbital method. Peaks in the Ce L3 X-ray absorption spectra are assigned to quasi-bound states which are generated by the cage effect due to the eight oxygen cube surrounding the Cc atom, and have quasi-standing waves dominated with the Ce d components. These states are split into eg and t2g orbitals depending on their directions with respect to the oxygen atoms. A low peak close to the Cc 4f band is attributed to quasi-bound states among the oxygen atoms with slight involvement of Cc d. A spectral change originating from the oxygen vacancy is analyzed with the theoretical spectra. It is found that valence fluctuation of Ce, possibly caused by the vacancy formation, is undistinguishable in the theoretical spectra. The local atomic arrangement substantially determines the XANES spectra for CeO2 and CeO1.75.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
Pages111-125
Number of pages15
Volume37
Publication statusPublished - 2000

Publication series

NameAdvances in Quantum Chemistry
Volume37
ISSN (Print)00653276

Fingerprint

Oxygen vacancies
Oxygen
Atoms
Vacancies
oxygen
oxygen atoms
X ray absorption
Molecular orbitals
Absorption spectra
standing waves
molecular orbitals
valence
absorption spectra
orbitals
atoms
x rays

Keywords

  • cerium oxide
  • L method
  • local structure
  • oxygen vacancy
  • X-ray absorption spectra

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Nakamatsu, H., & Mukoyama, T. (2000). Assignment of Ce XANES spectra for CeO2 and CeO1.75 and effect of oxygen vacancy. In Advances in Quantum Chemistry (Vol. 37, pp. 111-125). (Advances in Quantum Chemistry; Vol. 37).

Assignment of Ce XANES spectra for CeO2 and CeO1.75 and effect of oxygen vacancy. / Nakamatsu, Hirohide; Mukoyama, T.

Advances in Quantum Chemistry. Vol. 37 2000. p. 111-125 (Advances in Quantum Chemistry; Vol. 37).

Research output: Chapter in Book/Report/Conference proceedingChapter

Nakamatsu, H & Mukoyama, T 2000, Assignment of Ce XANES spectra for CeO2 and CeO1.75 and effect of oxygen vacancy. in Advances in Quantum Chemistry. vol. 37, Advances in Quantum Chemistry, vol. 37, pp. 111-125.
Nakamatsu H, Mukoyama T. Assignment of Ce XANES spectra for CeO2 and CeO1.75 and effect of oxygen vacancy. In Advances in Quantum Chemistry. Vol. 37. 2000. p. 111-125. (Advances in Quantum Chemistry).
Nakamatsu, Hirohide ; Mukoyama, T. / Assignment of Ce XANES spectra for CeO2 and CeO1.75 and effect of oxygen vacancy. Advances in Quantum Chemistry. Vol. 37 2000. pp. 111-125 (Advances in Quantum Chemistry).
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