Magnetic properties of nanographite with modified zigzag edges

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

研究成果: Article査読

20 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)119-122
ページ数4
ジャーナルJournal of Physics and Chemistry of Solids
65
2-3
DOI
出版ステータスPublished - 2004 2
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 材料科学(全般)
  • 凝縮系物理学

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