Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations

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Density functional theory calculations and ambient pressure X-ray photoelectron spectroscopy are used to investigate initial oxidation of Cu(100). Surface stability with respect to oxygen coverage is calculated together with O 1s core level shifts. Oxidation of Cu(100) is found to occur via the formation of a p(2 × 2) overlayer (0.25 ML) followed by a reconstructed (22 × 2)R45° -O missing-row (MR) structure (0.50 ML). A c(4 × 6) structure with a 0.3 ML coverage is close in stability for intermediate oxygen chemical potentials. The relative stability is found to be weakly dependent on the applied exchange-correlation functional. The calculated shifts in the O 1s binding energy are in good agreement with the measured evolution of the binding energy. The shift to higher O 1s binding energies with increasing oxygen coverage is found to correlate with the charge on neighboring copper atoms. The O 1s core-level shifts here obtained with CO2 as oxidant, are similar to previous measurements of Cu(100) oxidation with O2.


Enheter & grupper
Externa organisationer
  • Chalmers University of Technology
  • Stockholms universitet

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Bearbetnings-, yt- och fogningsteknik


Sidor (från-till)64-69
Antal sidor6
TidskriftSurface Science
StatusPublished - 2018 sep 1
Peer review utfördJa