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

doi:10.1021/ic0612395

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

Research output: Contribution to journal › Article › Research › peer-review

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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 language	English
Pages (from-to)	9387-9393
Journal	Inorganic Chemistry
Volume	45
Issue number	23
DOIs	https://doi.org/10.1021/ic0612395
Publication status	Published - 13 Nov 2006

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@article{bd6b345f1bba4789b637bcf7706dc545,

title = "Electronic structure and charge transfer in the ternary intercalated graphite β-KS0.25C3",

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. {\textcopyright} 2006 American Chemical Society.",

author = "Antonio Rodr{\'i}guez-Fortea and Carme Rovira and Pablo Ordej{\'o}n and Claire H{\'e}rold and Philippe Lagrange and Enric Canadell",

year = "2006",

month = nov,

day = "13",

doi = "10.1021/ic0612395",

language = "English",

volume = "45",

pages = "9387--9393",

number = "23",

}

Electronic structure and charge transfer in the ternary intercalated graphite β-KS<inf>0.25</inf>C<inf>3</inf> / Rodríguez-Fortea, Antonio; Rovira, Carme; Ordejón, Pablo; Hérold, Claire; Lagrange, Philippe; Canadell, Enric.

In: Inorganic Chemistry, Vol. 45, No. 23, 13.11.2006, p. 9387-9393.

Research output: Contribution to journal › Article › Research › peer-review

TY - JOUR

T1 - Electronic structure and charge transfer in the ternary intercalated graphite β-KS0.25C3

AU - Rodríguez-Fortea, Antonio

AU - Rovira, Carme

AU - Ordejón, Pablo

AU - Hérold, Claire

AU - Lagrange, Philippe

AU - Canadell, Enric

PY - 2006/11/13

Y1 - 2006/11/13

N2 - 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.

AB - 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.

U2 - 10.1021/ic0612395

DO - 10.1021/ic0612395

M3 - Article

VL - 45

SP - 9387

EP - 9393

IS - 23

ER -

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

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