Electronic structure and charge transfer in the ternary intercalated graphite beta-KS0.25C3

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

doi:10.1021/ic0612395

Electronic structure and charge transfer in the ternary intercalated graphite beta-KS0.25C3

Inorg Chem. 2006 Nov 13;45(23):9387-93. doi: 10.1021/ic0612395.

Authors

Antonio Rodríguez-Fortea¹, Carme Rovira, Pablo Ordejón, Claire Hérold, Philippe Lagrange, Enric Canadell

Affiliation

¹ Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel.li Domingo s/n, 43007 Tarragona, Spain.

PMID: 17083238
DOI: 10.1021/ic0612395

Abstract

The electronic structure of the ternary intercalated graphite beta-KS(0.25)C3 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 beta-KS(0.25)C3 differs noticeably from that of the related ternary compound, KH(x)C4. 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.