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  Surface core-level binding energy shifts for MgO(100)

Nelin, C. J., Uhl, F., Staemmler, V., Bagus, P. S., Fujimori, Y., Sterrer, M., et al. (2014). Surface core-level binding energy shifts for MgO(100). Physical Chemistry Chemical Physics, 16(40), 21953-21956. doi:10.1039/C4CP03369H.

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 Creators:
Nelin, Connie J.1, Author
Uhl, Felix2, Author
Staemmler, Volker2, Author
Bagus, Paul S.3, Author
Fujimori, Yuichi4, Author              
Sterrer, Martin4, Author              
Kuhlenbeck, Helmut4, Author              
Freund, Hans-Joachim4, Author              
Affiliations:
1Consultant, Austin, USA, ou_persistent22              
2Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany, ou_persistent22              
3Department of Chemistry, University of North Texas, Denton, USA, ou_persistent22              
4Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              

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 Abstract: Theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) are presented and the anomalous O(1s) SCLS is interpreted in terms of the surface electronic structure. While the Mg(2p) surface BE shifts to a higher value than bulk by ≈1 eV as expected from the different surface and bulk Madelung potentials, the O(1s) SCLS is almost 0 rather than ≈−1 eV, expected from the Madelung potentials. The distortion of the surface atoms from the spherical symmetry of the bulk Mg and O atoms is examined by a novel theoretical procedure. The anomalous O SCLS is shown to arise from the increase of the effective size of surface O anions.

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Language(s): eng - English
 Dates: 2014-07-292014-09-012014-09-032014-10-28
 Publication Status: Published in print
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C4CP03369H
 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: - Volume / Issue: 16 (40) Sequence Number: - Start / End Page: 21953 - 21956 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1