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Adsorption of O on Mo(110) surface from first-principles calculation

  • Solid State and Materials
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Abstract

First-principles calculations based on density functional theory (DFT) have been performed to study O adsorption in on-surface and subsurface sites. For different coverages, hollow site is found to be the most stable on-surface adsorption site. For the subsurface adsorption at the bare Mo surface, the adsorption energies are found to be higher than those at the on-surface sites, suggesting that these sites are less stable. However, the presence of preadsorbed O overlayer enhances the binding energy of subsurface adsorption, particularly for the adsorption of O at octahedral site. Further, vibrational frequencies, work-function and density of states are presented for O adsorption in on-surface sites.

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Authors and Affiliations

  1. Department of Applied Physics, University of Electronic Science and Technology of China, 610054, Chengdu, P.R. China

    Y. G. Zhou, X. T. Zu & J. L. Nie

  2. International Center for Material Physics, Chinese Academy of Sciences, 110015, Shenyang, P.R. China

    X. T. Zu

  3. Pacific Northwest National Laboratory, P.O. Box 999, MS K8-93, Richland, WA, 99352, USA

    F. Gao

Authors
  1. Y. G. Zhou
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  2. X. T. Zu
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  3. J. L. Nie
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  4. F. Gao
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Correspondence to X. T. Zu.

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Zhou, Y., Zu, X., Nie, J. et al. Adsorption of O on Mo(110) surface from first-principles calculation. Eur. Phys. J. B 67, 27–34 (2009). https://doi.org/10.1140/epjb/e2008-00468-2

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  • DOI: https://doi.org/10.1140/epjb/e2008-00468-2

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