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Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2 films

MPG-Autoren
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Kaden,  William
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Büchner,  Christin
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Lichtenstein,  Leonid
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Stuckenholz,  Stefanie
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Ringleb,  Franziska
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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

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Volltexte (frei zugänglich)

PhysRevB.89.pdf
(Verlagsversion), 248KB

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Zitation

Kaden, W., Büchner, C., Lichtenstein, L., Stuckenholz, S., Ringleb, F., Heyde, M., et al. (2014). Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2 films. Physical Review B, 89(11): 115436. doi:10.1103/PhysRevB.89.115436.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-8874-0
Zusammenfassung
Auger parameter (Δα) measurements have been employed to determine the extent to which initial- and final-state effects govern surface core-level shifts in x-ray photoelectron spectroscopy (XPS) measurements of Pd atoms confined between a bilayer SiO2 film and its Ru(0001) support. For atoms bound in this manner, we note negative binding energy shifts (ΔBEs) of ∼0.3 eV, relative to the Pd 3d peak position in the bulk, and attribute these shifts to large variations in the initial-state orbital energies of the supported atoms (∼1.1 eV towards EF), coupled with decreased final-state relaxation contributions (∼0.8 eV). Theoretical calculations reveal that, despite small partial positive charges and decreased final-state screening, the decreased 4d-5sp hybridization of the undercoordinated Pd atoms results in large enough upward 3d orbital-energy shifts to yield the net-negative ΔBE noted by XPS.