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

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 f...

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 16; no. 40; pp. 21953 - 21956
Main Authors Nelin, Connie J, Uhl, Felix, Staemmler, Volker, Bagus, Paul S, Fujimori, Yuichi, Sterrer, Martin, Kuhlenbeck, Helmut, Freund, Hans-Joachim
Format Journal Article
LanguageEnglish
Published England 28.10.2014
Subjects
Anions
Binding energy
Boundary element method
Distortion
Electronic structure
Mathematical analysis
Physical chemistry
Symmetry
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Summary: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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ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp03369h