TY - JOUR
T1 - Magnetic properties of nanographite with modified zigzag edges
AU - Maruyama, Masanori
AU - Kusakabe, Koichi
AU - Tsuneyuki, Shinji
AU - Akagi, Kazuto
AU - Yoshimoto, Yoshihide
AU - Yamauchi, Jun
N1 - Funding Information:
This work was supported by the Grant-in-Aid for Scientific Research No. 15310086 from JSPS, by MEXT Special Coordination Funds for Promoting Science and Technology (Nanospintronics Design and Realization), by Materials and Nanotechnology program of NEDO and by Research and Development Applying Advanced Computational Science and Technology program of NEDO. The numerical calculation was done partly utilizing the computer facilities of the Institute for Solid State Physics, University of Tokyo. The theoretical calculation was performed with TAPP (Tokyo Ab-initio Program Package) [19,20] .
PY - 2004/2
Y1 - 2004/2
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.
AB - 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.
KW - A. Magnetic materials
KW - A. Nanostructures
KW - A. Organic compounds
KW - C. Ab initio calculation
KW - D. Magnetic properties
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U2 - 10.1016/j.jpcs.2003.10.004
DO - 10.1016/j.jpcs.2003.10.004
M3 - Article
AN - SCOPUS:0942278714
VL - 65
SP - 119
EP - 122
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
SN - 0022-3697
IS - 2-3
ER -