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 |
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Pages (from-to) | 119-122 |
Number of pages | 4 |
Journal | Journal of Physics and Chemistry of Solids |
Volume | 65 |
Issue number | 2-3 |
DOIs | |
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