Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations
(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.
(Less)
- author
- Posada-Borbón, Alvaro ; Hagman, Benjamin LU ; Schaefer, Andreas LU ; Zhang, Chu LU ; Shipilin, Mikhail LU ; Hellman, Anders ; Gustafson, Johan LU and Grönbeck, Henrik
- organization
- publishing date
- 2018-09-01
- 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}}, }