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

Posada-Borbón, Alvaro; Hagman, Benjamin LU ; Schaefer, Andreas LU ; Zhang, Chu LU ; Shipilin, Mikhail LU ; Hellman, Anders; Gustafson, Johan LU and Grönbeck, Henrik (2018) In Surface Science 675. p.64-69
Abstract

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... (More)

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.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
AP-XPS, Core level shifts, DFT, Oxidation process
in
Surface Science
volume
675
pages
6 pages
publisher
Elsevier
external identifiers
  • scopus:85046686514
ISSN
0039-6028
DOI
10.1016/j.susc.2018.04.015
language
English
LU publication?
yes
id
54b86f48-7354-43e7-ab91-98c1eb82004b
date added to LUP
2018-05-21 13:06:31
date last changed
2019-03-19 03:54:44
@article{54b86f48-7354-43e7-ab91-98c1eb82004b,
  abstract     = {<p>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 CO<sub>2</sub> as oxidant, are similar to previous measurements of Cu(100) oxidation with O<sub>2</sub>.</p>},
  author       = {Posada-Borbón, Alvaro and Hagman, Benjamin and Schaefer, Andreas and Zhang, Chu and Shipilin, Mikhail and Hellman, Anders and Gustafson, Johan and Grönbeck, Henrik},
  issn         = {0039-6028},
  keyword      = {AP-XPS,Core level shifts,DFT,Oxidation process},
  language     = {eng},
  month        = {09},
  pages        = {64--69},
  publisher    = {Elsevier},
  series       = {Surface Science},
  title        = {Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations},
  url          = {http://dx.doi.org/10.1016/j.susc.2018.04.015},
  volume       = {675},
  year         = {2018},
}