Effect of S adsorption on magnetic Co(0001) surface: a DFT study

S. H. Ma, X. T. Zu (), Z. Y. Jiao and H. Y. Xiao

The European Physical Journal B: Condensed Matter and Complex Systems, 2008, vol. 61, issue 3, 319-324

Abstract: Extended density functional theory calculations with the spin interpolation formula of Vosko, Wilk, and Nusair (VWN) are employed to study the effect of atomic S adsorption on Co(0001) surface. Besides the site preference for atom S in fcc-hollow site and adsorption geometry structures are in good agreement with experiments and previous calculations, some differences are also reported for the geometry of S in hcp-hollow site. Moreover, vibrational frequency, magnetic moments and electronic structure analysis are presented in more detail. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008

Keywords: 68.43.Bc Ab initio calculations of adsorbate structure and reactions; 68.43.Fg Adsorbate structure (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1140/epjb/e2008-00086-0

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