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

MPS-Authors
/persons/resource/persons21534

Fujimori,  Yuichi
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Sterrer,  Martin
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Kuhlenbeck,  Helmut
Chemical Physics, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21524

Freund,  Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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c4cp03369h.pdf
(Publisher version), 2MB

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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0023-D031-D
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.