Electronic structure and charge transfer in the ternary intercalated graphite β-KS<inf>0.25</inf>C<inf>3</inf>

Antonio Rodríguez-Fortea, Carme Rovira, Pablo Ordejón, Claire Hérold, Philippe Lagrange, Enric Canadell

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    2 Citations (Scopus)

    Abstract

    The electronic structure of the ternary intercalated graphite β-KS0.25C3 is studied by means of a first-principles density functional theory approach. The nature of the partially filled bands is analyzed, and the K sublayers of the intercalate are shown to have an important contribution to the Fermi surface. This K-based contribution confers a sizable three-dimensional character to the conductivity even if considerably less than that for the related binary KC8. The electronic structure of β-KS0.25C3 differs noticeably from that of the related ternary compound, KHxC4. The charge transfer is analyzed, and a way to evaluate it, which can be used in general for intercalated graphites, is proposed. The charge transfer per C atom in this ternary material is shown to be smaller than that in the KC8 binary compound despite a more favorable stoichiometry ratio between K and C. © 2006 American Chemical Society.
    Original languageEnglish
    Pages (from-to)9387-9393
    JournalInorganic Chemistry
    Volume45
    Issue number23
    DOIs
    Publication statusPublished - 13 Nov 2006

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