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Nanoscience and Nanotechnology on Quantum Particles. Edited by J. Onoe, T. Nakayama, H. Kumagai, Y. Oguri and T. Watanabe

Ab initio study on geometrical structures of the TTTA molecular crystal

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Pages 689-692 | Received 17 Dec 2003, Accepted 28 Mar 2004, Published online: 03 Sep 2004

References

  • G. Wolmershauser, R. Johann, 1,3,5-Trithia-2,4,6-triazapentalenyl—a stable sulfur–nitrogen radical, Angew. Chem., Int. Ed. Engl. 28 (1989) 920–921.
  • W. Fujita, K. Awaga, Room-temperature magnetic bistability in organic radical crystals, Science 286 (1999) 261–262.
  • W. Fujita, A. Awaga, H. Matsuzaki, H. Okamoto, Room-temperature magnetic bistability in organic radical crystals: paramagnetic–diamagnetic phase transition in 1,3,5-trithia-2,4,6-triazapentalenyl, Phys. Rev. B 65 (2002) 064434.
  • H. Matsuzaki, W. Fujita, K. Awaga, H. Okamoto, Photoinduced phase transition in an organic radical crystal with room-temperature optical and magnetic bistability, Phys. Rev. Lett. 91 (2003) 017403.
  • J. Takeda, M. Imae, O. Hanado, S. Kurita, M. Furuya, K. Ohno, T. Kodaira, Photoinduced magnetic phase transition in an organic radical 1,3,5-trithia-2,4,6-triazapentalenyl crystal at room temperature, Chem. Phys. Lett. 378 (2003) 456–462.
  • G.D. McManus, J.M. Rawson, N. Feeder, J. van Duijn, E.J.L. McInnes, J.J. Novoa, R. Burriel, F. Palacio, P. Oliete, Synthesis, crystal structures, electronic structure and magnetic behaviour of the trithiatriazapentalenyl radical, C2S3N3, J. Mater. Chem. 11 (2001) 1992–2003.
  • G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6 (1996) 15–50; G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996) 11169–11186.
  • M. Furuya, K. Ohno, T. Morisato, Y. Kawazoe, J. Takeda, Band structure calculation of TTTA crystal, Trans. MRSJ 28 (3) (2003) 911–914.
  • K. Ohno, Y. Maruyama, Y. Esfarjani, N. Kawazoe, R. Sato, T. Hatakeyama, M. Hirata, Ab initio molecular dynamics simulations for collision between C60– and alkali-metal ions: a possibility of Li@C60, Phys. Rev. Lett. 76 (1996) 3590–3593.
  • K. Ohno, F. Marui, S.G. Louie, Magnetic susceptibility of semiconductors by an all-electron first-principles approach, Phys. Rev. B 56 (1997) 1009–1012.
  • F. Herman, S. Slillman, Atomic Structure Calculations, Prentice-Hall, New Jersey, 1963.
  • D.M. Ceperley, B.J. Alder, Ground state of the electron gas by a stochastic method, Phys. Rev. Lett. 45 (1980) 566–569.
  • J. Ferraris, D.O. Cowan, V. Walatka, J.H. Perlstein, , Electron transfer in a new highly conducting donor–acceptor complex, J. Am. Chem. Soc. 95 (1973) 948–949.

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