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) con?guration. We show that charge transfer (CT) into Ce 5d as well as con?gurations involving intra-atomic movement of charge must be considered in addition and compute their contributions to the spectra.
Revised: April 1, 2010 |
Published: March 5, 2010
Citation
Bagus P.S., C.J. Nelin, E.S. Ilton, M. Baron, H. Abbott, E. Primorac, and H. Kuhlenbeck, et al. 2010.The Complex Core Level Spectra of CeO2: An Analysis in Terms of Atomic and Charge Transfer Effects.Chemical Physics Letters 487, no. 4-6:237-240.PNNL-SA-67481.doi:10.1016/j.cplett.2010.01.041