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Alvaro Posada-Borbón, Benjamin Hagman, Andreas Schaefer, Chu Zhang, Mikhail Shipilin, Anders Hellman, Johan Gustafson, Henrik Grönbeck
Research output: Contribution to journal › Article › peer-review
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.
Original language | English |
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Pages (from-to) | 64-69 |
Number of pages | 6 |
Journal | Surface Science |
Volume | 675 |
DOIs | |
Publication status | Published - 2018 Sept 1 |
Research output: Thesis › Doctoral Thesis (compilation)