The Complex Core Level Spectra of CeO2: An Analysis in Terms of Atomic and Charge Transfer Effects
Journal Article
·
· Chemical Physics Letters
We present a rigorous parameter-free theoretical treatment of the Ce 4s and 5s photoelectron spectra of CeO2. In the currently accepted model the satellite structure in the photoelectron spectra is explained in terms of a mixed valence (Ce 4f0 O 2p6, Ce 4f1 O 2p5, and Ce 4f2 O 2p4) configurations. We show that charge transfer (CT) into Ce 5d as well as configurations involving intra-atomic movement of charge must be considered in addition and compute their contributions to the spectra.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 974910
- Report Number(s):
- PNNL-SA-67481; KC0303020
- Journal Information:
- Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: 4-6 Vol. 487; ISSN CHPLBC; ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
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