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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
; ; ; ; ; ; and
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
2022-04-25 07:25:17
@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}},
  keywords     = {{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}},
  doi          = {{10.1016/j.susc.2018.04.015}},
  volume       = {{675}},
  year         = {{2018}},
}