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@ARTICLE{Kettner:864241,
      author       = {Kettner, Miroslav and Duchoň, Tomáš and Wolf, Matthew J.
                      and Kullgren, Jolla and Senanayake, Sanjaya D. and
                      Hermansson, Kersti and Veltruská, Kateřina and Nehasil,
                      Václav},
      title        = {{A}nion-mediated electronic effects in reducible oxides:
                      {T}uning the valence band of ceria via fluorine doping},
      journal      = {The journal of chemical physics},
      volume       = {151},
      number       = {4},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2019-04075},
      pages        = {044701 -},
      year         = {2019},
      abstract     = {Combining experimental spectroscopy and hybrid density
                      functional theory calculations, we show that the
                      incorporation of fluoride ions into a prototypical reducible
                      oxide surface, namely, ceria(111), can induce a variety of
                      nontrivial changes to the local electronic structure, beyond
                      the expected increase in the number of Ce3+ ions. Our
                      resonant photoemission spectroscopy results reveal new
                      states above, within, and below the valence band, which are
                      unique to the presence of fluoride ions at the surface. With
                      the help of hybrid density functional calculations, we show
                      that the different states arise from fluoride ions in
                      different atomic layers in the near surface region. In
                      particular, we identify a structure in which a fluoride ion
                      substitutes for an oxygen ion at the surface, with a second
                      fluoride ion on top of a surface Ce4+ ion giving rise to F
                      2p states which overlap the top of the O 2p band. The nature
                      of this adsorbate F−–Ce4+ resonant enhancement feature
                      suggests that this bond is at least partially covalent. Our
                      results demonstrate the versatility of anion doping as a
                      potential means of tuning the valence band electronic
                      structure of ceria},
      cin          = {PGI-6},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-6-20110106},
      pnm          = {522 - Controlling Spin-Based Phenomena (POF3-522)},
      pid          = {G:(DE-HGF)POF3-522},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31370552},
      UT           = {WOS:000478625700040},
      doi          = {10.1063/1.5109955},
      url          = {https://juser.fz-juelich.de/record/864241},
}