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2010 Fiscal Year Final Research Report

Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations

Research Project

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Project/Area Number 19350070
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Functional materials chemistry
Research InstitutionOsaka University

Principal Investigator

OKUMURA Mitsutaka  Osaka University, 大学院・理学研究科, 教授 (40356712)

Co-Investigator(Kenkyū-buntansha) KAWAKAMI Takashi  大阪大学, 大学院・理学研究科, 助教 (30321748)
KITAGAWA Yasutaka  大阪大学, 大学院・理学研究科, 助教 (60362612)
NAGAO Hidemi  金沢大学, 大学院・自然科学研究科, 助教 (30291892)
YAMANAKA Syuusuke  大阪大学, 大学院・理学研究科, 助教 (10324865)
Project Period (FY) 2007 – 2010
Keywords有機磁性体 / 磁気的相互作用 / 有機金属錯体 / 有効交換相互作用 / 磁気異方性 / 伝導性 / スピンシミュレーション / 第一原理計算
Research Abstract

Molecular based materials have been attracting scientific and industrial interests owing to its characteristics related to conductivity and magnetism. In order to investigate the electronic state of them, hybrid DFT and post HF calculations were carried out. After the first principle calculations of them, the chemical physics properties, such as magnetic phase transition temperatures and conductivities, are obtained by using additional computational simulations based on the first principle calculation results. These simulation results are in good agreement with the experimental results. Therefore, it could be concluded that our computational calculation would be one of the most powerful tool for estimating the properties of molecular based materials.

  • Research Products

    (25 results)

All 2010 2009 2008 2007 Other

All Journal Article (12 results) (of which Peer Reviewed: 12 results) Presentation (9 results) Book (3 results) Remarks (1 results)

  • [Journal Article] Symmetry and Broken-Symmetry in molecular Orbital descriptions of unstable molecules. 3. The nature of Chemical bonds of spin frustrated systems2010

    • Author(s)
      T. Kawakami, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi
    • Journal Title

      J.Phys.Chem.A 113

      Pages: 15281-15297

    • Peer Reviewed
  • [Journal Article] Spin contamination error in optimized geometry of singlet crbene by broken-symmetry method.2010

    • Author(s)
      Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      J.Chem.Phys.A 113

      Pages: 15041-15046

    • Peer Reviewed
  • [Journal Article] Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity2010

    • Author(s)
      Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      Int.J.Quant.Chem. 110

      Pages: 2221-2230

    • Peer Reviewed
  • [Journal Article] Development of approximately spin projected energy derivatives for biradical systems2010

    • Author(s)
      Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      Int.J.Quant.Chem. 110

      Pages: 3053-3060

    • Peer Reviewed
  • [Journal Article] MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals2010

    • Author(s)
      T. Saito, S. Nakanishi, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      Molecular Physics 108

      Pages: 2533-2541

    • Peer Reviewed
  • [Journal Article] Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases2009

    • Author(s)
      Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, Y. Kitagawa
    • Journal Title

      Polyhedron 28

      Pages: 1945-1949

    • Peer Reviewed
  • [Journal Article] Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN2009

    • Author(s)
      M. Okumura, Y. Nishimura, Y. Kitagawa, T. Kawakami, K. Yamaguchi
    • Journal Title

      Polyhedron 28

      Pages: 1768-1775

    • Peer Reviewed
  • [Journal Article] Quantum dynamic simulations for single molecular magnets using anisotropic spin models2009

    • Author(s)
      T. Kawakami, H. Nitta, M. Takahata, M. Shoji, Y. Kitagawa, M. Nakano, M. Okumura, K. Yamaguchi
    • Journal Title

      Polyhedron 28

      Pages: 2092-2096

    • Peer Reviewed
  • [Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters2009

    • Author(s)
      Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
    • Journal Title

      Int.J.Quant.Chem. 108

      Pages: 2881-2887

    • Peer Reviewed
  • [Journal Article] Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes2007

    • Author(s)
      R. Takeda, K. Koizumi, M. Shoji, H. Nitta, S. Yamanaka, M. Okumura, K. Yamaguchi
    • Journal Title

      Polyhedron 26

      Pages: 2309-2312

    • Peer Reviewed
  • [Journal Article] Theoretical studies of magnetic interaction of organic pi-radicals on gold surface2007

    • Author(s)
      M. Okumura, Y. kitagawa, T. Kawakami, K. yamaguchi
    • Journal Title

      Polyhedron 26

      Pages: 2179-2182

    • Peer Reviewed
  • [Journal Article] A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster2007

    • Author(s)
      M. shoji, K. Koizumi, R. Takeda, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
    • Journal Title

      Polyhedron 26

      Pages: 2335-2341

    • Peer Reviewed
  • [Presentation] HiPIP活性中心の電子状態と水素結合の効果-量子化学からのアプローチ-2010

    • Author(s)
      北河康隆
    • Organizer
      蛋白研セミナー
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-10-07
  • [Presentation] Theoretical study of electronic structures, magnetic interactions and electron conductivities of 1D-chain Ni complexes2010

    • Author(s)
      北河康隆
    • Organizer
      The 60th JSCC Symposium and the 60th Anniversary Conference on Coordination Chemistry in OSAKA
    • Place of Presentation
      大阪国際交流センター
    • Year and Date
      2010-09-27
  • [Presentation] 擬縮重多電子系に対する理論計算-実在系へのアプローチ-2010

    • Author(s)
      奥村光隆
    • Organizer
      シンポジウム「電子状態の新機軸」
    • Place of Presentation
      分子科学研究所
    • Year and Date
      2010-08-09
  • [Presentation] 貴金属超微粒子の特性と接合効果2009

    • Author(s)
      奥村光隆
    • Organizer
      ナノ構造触媒研究会
    • Place of Presentation
      名古屋大
    • Year and Date
      2009-11-20
  • [Presentation] Theoretical calculations for organic and related molecular open shell compounds2009

    • Author(s)
      奥村光隆
    • Organizer
      3rd Japanese Russian Workshop
    • Place of Presentation
      ウェスティンホテル淡路
    • Year and Date
      2009-11-17
  • [Presentation] Spin Contamination Error of Broken-Symmetry Method on Singlet Biradical Molecules2009

    • Author(s)
      北河康隆
    • Organizer
      3rd Japanese Russian Workshop
    • Place of Presentation
      ウェスティンホテル淡路
    • Year and Date
      2009-11-17
  • [Presentation] Vibrational frequency without Spin contamination error approximately spin projected force constant2009

    • Author(s)
      北河康隆
    • Organizer
      ICCMSE2009
    • Place of Presentation
      ロドスパレスホテルギリシャ
    • Year and Date
      2009-09-30
  • [Presentation] MX錯体の電子状態と磁気的相互作用に関する理論的研究2009

    • Author(s)
      北河康隆
    • Organizer
      第59回錯体討論会
    • Place of Presentation
      長崎大
    • Year and Date
      2009-09-26
  • [Presentation] Theoretical Studies on Stable Structure and Noncollinear Magnetism of Aluminum Clusters2007

    • Author(s)
      長尾秀実
    • Organizer
      ICCMSE2007
    • Place of Presentation
      ホテルマルベラギリシャ
    • Year and Date
      2007-09-29
  • [Book] 大阪大学ナノサイエンス・ナノテクノロジー研究推進機構企画推進室2010

    • Author(s)
      奥村光隆
    • Total Pages
      165(142-143)
    • Publisher
      阪大ナノサイエンスワールド
  • [Book] 金ナノテクノロジー-その基礎と応用-2010

    • Author(s)
      奥村光隆
    • Total Pages
      345(150-161)
    • Publisher
      CMC出版
  • [Book] みず学への誘い2008

    • Author(s)
      奥村光隆
    • Total Pages
      300(32-41)
    • Publisher
      大阪大学出版会
  • [Remarks] ホームページ等

    • URL

      http://www.chem.sci.osaka-u.ac.jp/lab/guchi/

URL: 

Published: 2012-01-26   Modified: 2016-04-21  

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