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
Externally publishedYes

Fingerprint

Magnetic properties
magnetic properties
Molecules
ribbons
Graphite
Structural optimization
Anthracene
Electronic states
molecules
Graphene
Ground state
Electronic structure
Carbon
anthracene
graphene
counting
fragments
electronic structure
optimization
ground state

Keywords

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Magnetic properties of nanographite with modified zigzag edges. / Maruyama, Masanori; Kusakabe, Koichi; Tsuneyuki, Shinji; Akagi, Kazuto; Yoshimoto, Yoshihide; Yamauchi, Jun.

In: Journal of Physics and Chemistry of Solids, Vol. 65, No. 2-3, 02.2004, p. 119-122.

Research output: Contribution to journalArticle

Maruyama, Masanori ; Kusakabe, Koichi ; Tsuneyuki, Shinji ; Akagi, Kazuto ; Yoshimoto, Yoshihide ; Yamauchi, Jun. / Magnetic properties of nanographite with modified zigzag edges. In: Journal of Physics and Chemistry of Solids. 2004 ; Vol. 65, No. 2-3. pp. 119-122.
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