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A density functional theory study of ordered oxygen overlayers on Ir(100)

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Abstract

Using density-functional theory (DFT) calculations, we study the adsorption of oxygen on Ir(100) as a function of coverage up to 1.0 monolayer and compare the results with available findings for other systems. The p(1 × 2)-O overlayer is shown to be most favorable on Ir(100), in good agreement with experimental findings. The stability of oxygen overlayers and induced work function changes are analyzed. Coverage-dependent modifications of the surface d-band electronic structures are discussed in detail and we find a near-linear correlation between the surface d-band center and the d-band width for the O/Ir(100). The dependence of the adsorption energy on the d-band center exhibits some exceptions in comparison with that of O/Pt(111).

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Authors and Affiliations

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China

    S. H. Ma, Z. Y. Jiao, X. Z. Zhang, Z. X. Yang & X. Q. Dai

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  1. S. H. Ma
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  2. Z. Y. Jiao
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  3. X. Z. Zhang
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  4. Z. X. Yang
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  5. X. Q. Dai
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Correspondence to S. H. Ma.

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Ma, S.H., Jiao, Z.Y., Zhang, X.Z. et al. A density functional theory study of ordered oxygen overlayers on Ir(100). Eur. Phys. J. B 85, 216 (2012). https://doi.org/10.1140/epjb/e2012-20980-x

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  • DOI: https://doi.org/10.1140/epjb/e2012-20980-x

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