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  Surface core level BE shifts for CaO(100): insights into physical origins

Bagus, P. S., Nelin, C. J., Levchenko, S. V., Zhao, X., Davis, E., Kuhlenbeck, H., et al. (2019). Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics, 21(45), 25431-25438. doi:10.1039/C9CP04847B.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-59CD-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-5A67-1
Genre: Journal Article

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c9cp04847b.pdf (Publisher version), 4MB
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 Creators:
Bagus, Paul S.1, Author
Nelin, Connie J.2, Author
Levchenko, Sergey V.3, Author              
Zhao, Xunhua3, Author              
Davis, Earl4, Author              
Kuhlenbeck, Helmut4, Author              
Freund, Hans-Joachim4, Author              
Affiliations:
1Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA, ou_persistent22              
26008 Maury's Trail, Austin, Texas 78730, USA, ou_persistent22              
3Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
4Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              

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 Abstract: The relationship between the electronic structure of CaO and the binding energy, BE, shifts between surface and bulk atoms is examined and the physical origins of these shifts are established. Furthermore, the contribution of covalent mixing to the interaction, including the energetic importance, is investigated and found to be small. In particular, the small shift between surface and bulk O(1s) BEs is shown to originate from changes in the polarizable charge distribution of surface O anions. This relationship, which is relevant for the catalytic properties of CaO, follows because the BE shifts are dominated by initial state contributions and the relaxation in response to the core-ionization is similar for bulk and surface. In order to explain the dominance of initial state effects for the BE shifts, the relaxation is decomposed into atomic and extra-atomic contributions. The bonding and the core-level BE shifts have been studied using cluster models of CaO with Hartree–Fock wavefunctions. The theoretical shifts are compared with X-ray photoelectron spectroscopy measurements where both angular resolution and incident photon energy have been used to distinguish surface and bulk ionization.

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Language(s): eng - English
 Dates: 2019-09-012019-11-022019-11-052019-12-07
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C9CP04847B
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: 8 Volume / Issue: 21 (45) Sequence Number: - Start / End Page: 25431 - 25438 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1