Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations
Journal article, 2018

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  r2×r2 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.


Core level shifts




Alvaro Posada Borbon

Chalmers, Physics, Chemical Physics

Benjamin Hagman

Lund University

Andreas Schaefer

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry, Per-Anders Carlsson Group

Chu Zhang

Lund University

Mikhail Shipilin

Lund University

Stockholm University

Anders Hellman

Chalmers, Physics, Chemical Physics

Johan Gustafson

Lund University

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Surface Science

0039-6028 (ISSN)

Vol. 675 64-69

Atomistic Design of Catalysts

Knut and Alice Wallenberg Foundation, 2016-01-07 -- 2021-06-30.

Subject Categories

Inorganic Chemistry

Atom and Molecular Physics and Optics

Theoretical Chemistry


C3SE (Chalmers Centre for Computational Science and Engineering)



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