Magnetic properties of nanographite with modified zigzag edges

Masanori Maruyama; Koichi Kusakabe; Shinji Tsuneyuki; Kazuto Akagi; Yoshihide Yoshimoto; Jun Yamauchi

doi:10.1016/j.jpcs.2003.10.004

Magnetic properties of nanographite with modified zigzag edges

Masanori Maruyama, Koichi Kusakabe, Shinji Tsuneyuki, Kazuto Akagi, Yoshihide Yoshimoto, Jun Yamauchi

Research output: Contribution to journal › Article

20 Citations (Scopus)

Abstract

Newly proposed aromatic molecules and graphene fragments are shown to have the high-spin ground state by the first-principles electronic structure calculations. Our strategy to predict magnetic carbon materials is based on our previous conclusion that mono-hydrogenated, di-hydrogenated or mono-fluorinated zigzag edges of honeycomb networks are magnetic. Structural optimization as well as determination of the electronic states was performed for various nanographite ribbons and high-spin molecules, e.g. 1,8,9-di-hydro-anthracene, C₁₉H₁₄ and C₁₄F₁₃. For hydrogenated molecules and ribbons, the total spin S determined by the LSDA calculation coincides with the value expected from a counting rule for the total spin on a bipartite network. However, S depends on structures of fluorinated nanographite.

Original language	English
Pages (from-to)	119-122
Number of pages	4
Journal	Journal of Physics and Chemistry of Solids
Volume	65
Issue number	2-3
DOIs	https://doi.org/10.1016/j.jpcs.2003.10.004
Publication status	Published - 2004 Feb 1
Externally published	Yes

Keywords

A. Magnetic materials
A. Nanostructures
A. Organic compounds
C. Ab initio calculation
D. Magnetic properties

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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Maruyama, M., Kusakabe, K., Tsuneyuki, S., Akagi, K., Yoshimoto, Y., & Yamauchi, J. (2004). Magnetic properties of nanographite with modified zigzag edges. Journal of Physics and Chemistry of Solids, 65(2-3), 119-122. https://doi.org/10.1016/j.jpcs.2003.10.004

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AU - Maruyama, Masanori

AU - Kusakabe, Koichi

AU - Tsuneyuki, Shinji

AU - Akagi, Kazuto

AU - Yoshimoto, Yoshihide

AU - Yamauchi, Jun

PY - 2004/2/1

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N2 - Newly proposed aromatic molecules and graphene fragments are shown to have the high-spin ground state by the first-principles electronic structure calculations. Our strategy to predict magnetic carbon materials is based on our previous conclusion that mono-hydrogenated, di-hydrogenated or mono-fluorinated zigzag edges of honeycomb networks are magnetic. Structural optimization as well as determination of the electronic states was performed for various nanographite ribbons and high-spin molecules, e.g. 1,8,9-di-hydro-anthracene, C19H14 and C14F13. For hydrogenated molecules and ribbons, the total spin S determined by the LSDA calculation coincides with the value expected from a counting rule for the total spin on a bipartite network. However, S depends on structures of fluorinated nanographite.

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