Magnetic properties of nanographite with modified zigzag edges

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)119-122
Number of pages4
JournalJournal of Physics and Chemistry of Solids
Volume65
Issue number2-3
DOIs
Publication statusPublished - 2004 Feb 1
Externally publishedYes

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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