Heather Abbott-Lyon - The complex core level spectra of CeO2: An analysis in terms of atomic and charge transfer effects

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      Publication Details (including relevant citation   information):

      P.S. Bagus, C.J. Nelin, E.S. Ilton, M. Baron, H.   Abbott, E. Primorac, H. Kuhlenbeck, S. Shaikhutdinov and   H.-J. Freund, Chemical Physics Letters 487, 237 (2010).

      Abstract:

      We present a rigorous parameter-free theoretical treatment of the   Ce 4s and 5s photoelectron spectra of CeO2. The currently   accepted model explains the satellite structure in the   photoelectron spectra in terms of 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.

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