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グラフェンナノフレークの開殻性と非線形光学特性についての理論研究

Research Project

Project/Area Number 11J01632
Research Category

Grant-in-Aid for JSPS Fellows

Allocation TypeSingle-year Grants
Section国内
Research Field Physical chemistry
Research InstitutionOsaka University

Principal Investigator

米田 京平  大阪大学, 基礎工学研究科, 特別研究員(DC1)

Project Period (FY) 2011 – 2013
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥1,900,000 (Direct Cost: ¥1,900,000)
Fiscal Year 2013: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2012: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2011: ¥700,000 (Direct Cost: ¥700,000)
Keywordsグラフェンナノフレーク / 開殻 / ラジカル / 非線形光学 / 第二超分極率
Research Abstract

近年、単層グラファイトであるグラフェンが将来のエレクトロニクス、スピントロニクス、フォトニクスにおける基礎物質として期待され、化学物理を問わず数多くの研究が進められている。特に有限サイズのグラフェンナノフレーク(GNF)が見せる開殻性は、その特異な物性の起源として大きな注目を集めている。一方、近年我々は新規な高効率非線形光学(NLO)物質として開殻分子系に着目し、特に中間的な開殻性を有する分子系が、閉殻系に基づく従来の物質に比べて非常に大きな三次MO物性を示すことを理論的に予測し、また実験的にも証明した。そこで我々は新規開殻NLO分子系としてGNFに着目し研究を進めてきた。
これまでの研究では、主に単分子における構造荊性相関について着目したものがほとんどだったが、近年、開殻分子系がラジカルサイトを介して共有結合的な強い分子間相互作用示すことが理論・実験の両面から示されている。これは単体では有限系である開殻分子が、クラスターや固体結晶中では大規模なマルチラジカル構造を有する可能性を示唆している。そこで本年度は最も単純な一次元開殻分子集合体のモデルとして、三角形GNFモノラジカル分子を用いて、そのπ-π積層構造を持つ一次元分子集合体をモデルとし、分子間相互作用に基づく開殻性およびNLO物性の制御可能性について検討した。その結果、系の開殼性は分子間距離に依存して幅広い変化を示し、また、中間的な開殻性を示す領域ではNLO物性が顕著に増大するという、従来の開殻NLO分子系と同様の特徴が見られた。本研究結果から、開殻GNF系における分子間相互作用に基づく新たな開殻性の制御指針および、開殻GNF分子集合体に基づく新たな高効率NLO材料の設計指針の基礎が得られた。

Strategy for Future Research Activity

(抄録なし)

Report

(3 results)
  • 2013 Annual Research Report
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • Research Products

    (24 results)

All 2014 2013 2012 2011

All Journal Article (11 results) (of which Peer Reviewed: 11 results) Presentation (13 results)

  • [Journal Article] Open-Shell Characters and Second Hyperpolarizabilities for Hexagonal Graphene Nanoflakes Includinst Boron Nitride Domains2014

    • Author(s)
      K. Yoneda, H. Matsui, K. Fukuda, S. Takamuku, R. Kishi, M. Nakano
    • Journal Title

      Chem. Phys. Lett.

      Volume: 595-596 Pages: 220-225

    • DOI

      10.1016/j.cplett.2014.02.010

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Antidot Effects on the Open-Shell Characters and Second Hyperpolarizabilities of Rectangular Graphene Nanoflakes2013

    • Author(s)
      Kyohei Yoneda
    • Journal Title

      Int J. Quantum Chem.

      Volume: 113 Issue: 4 Pages: 605-611

    • DOI

      10.1002/qua.24089

    • Related Report
      2012 Annual Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes2012

    • Author(s)
      Kyohei Yoneda
    • Journal Title

      J. Phys. Chem. C

      Volume: 116 Issue: 33 Pages: 17787-17795

    • DOI

      10.1021/jp305171k

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The Odd Electron Density Is the Guide toward Achieving Organic Molecules with Gigantic Third-Order Nonlinear Optical Responses2012

    • Author(s)
      Kyohei Yoneda
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 3 Issue: 22 Pages: 3338-3342

    • DOI

      10.1021/jz301573j

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Diradicalology in Third-Order Nonlinear Optical Systems : Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl-Based Superpolyenes2012

    • Author(s)
      Masayoshi Nakano, Hitoshi Fukui
    • Journal Title

      Int.J.Quantum Chem.

      Volume: (in press) Issue: 4 Pages: 585-591

    • DOI

      10.1002/qua.24035

    • Related Report
      2012 Annual Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Comparative Study of Diradical Characters and Third-Order Nonlinear Optical Properties of Linear/Cyclic Acenes Versus Phenylenes2012

    • Author(s)
      S.Muhammad, T.Minami, et al
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: (in press) Issue: 4 Pages: 592-598

    • DOI

      10.1002/qua.24032

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hallde Ion Complexes of Decaborane (B10H14) and Their Derivatives : Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties2012

    • Author(s)
      S.Muhammad, T.Minami, et al
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 116 Issue: 5 Pages: 1417-1424

    • DOI

      10.1021/jp209385b

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units2011

    • Author(s)
      Kyohei Yoneda, Hitoshi Fukui
    • Journal Title

      ChemPhysChem

      Volume: 12 Issue: 9 Pages: 1697-1707

    • DOI

      10.1002/cphc.201001089

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor□Acceptor Substitution2011

    • Author(s)
      M.Nakano, T.Minami, et al
    • Journal Title

      Journal of Physical Chemistry Letters

      Volume: 2 Issue: 9 Pages: 1094-1098

    • DOI

      10.1021/jz200383a

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Size dependences of the diradical character and the second hyperpolariz abilities in dicyclopenta-fused acenes : relationships with their aromaticity/antiaromaticity2011

    • Author(s)
      Shuto Motomura
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume: 13 Issue: 46 Pages: 20575-20583

    • DOI

      10.1039/c1cp20773c

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals2011

    • Author(s)
      Masayoshi Nakano
    • Journal Title

      J.Phys.Chem.A

      Volume: 115 Issue: 31 Pages: 8767-8777

    • DOI

      10.1021/jp205259p

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Presentation] Theoretical Study on Open-Shell Character and Second Hyperpolarizability for Antidot Structures in Graphene Nanoflakes2013

    • Author(s)
      K. Yoneda, K. Fukuda, M. Nakano
    • Organizer
      11th International Symposium on Functional π-Electron Systems
    • Place of Presentation
      Palais des Congres (Arcach on, France)
    • Related Report
      2013 Annual Research Report
  • [Presentation] フェナレニル分子二量体におけるジラジカル因子および三次非線形光学物性に関する理論的研究2013

    • Author(s)
      米田京平, 福田幸太郎, 松井啓史, 中野雅由
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ(京都府京都市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] Impact of Intermolecular Interaction on the Second Hyperpolarizability of Phenalenyl Radical Dimer2013

    • Author(s)
      K. Yoneda, K. Fukuda, H. Matsui, Y. Hirosaki, S. Takamuku, M. Nakano
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      東大寺総合文化センター(奈良県奈良市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] ヘキサセン分子の開殼性と第二超分極率に対する置換基効果の理論的研究2012

    • Author(s)
      米田京平
    • Organizer
      第10回京都大学福井謙一記念研究センターシンポジウム
    • Place of Presentation
      京都心学福井謙一記念研究センター(京都府)
    • Year and Date
      2012-11-30
    • Related Report
      2012 Annual Research Report
  • [Presentation] Theoretical study on antidot structure dependence of open-shell character and second hyperpolarizability of hexagonal graphene nanoflakes2012

    • Author(s)
      Kyohei Yoneda
    • Organizer
      The 4th International Conference on Recent Progress in Graphene Research (RPGR)
    • Place of Presentation
      Institute of Physics, Chinese Academy of Sciences (China)
    • Year and Date
      2012-10-05
    • Related Report
      2012 Annual Research Report
  • [Presentation] 開殼一重項グラフェンナノフレークの三次非線形光学物性に対するドナー・アクセプター置換基効果に関する理論的研究2012

    • Author(s)
      米田京平
    • Organizer
      第6回分子科学討論会
    • Place of Presentation
      東京大学(東京都)
    • Year and Date
      2012-09-21
    • Related Report
      2012 Annual Research Report
  • [Presentation] econd Hyperpolarizabilities of Open-Shell Graphene Nanoflakes Substituted by Donor/Acceptor Groups2012

    • Author(s)
      Kyohei Yoneda
    • Organizer
      The 14th International Congress of Quantum Chemistry (ICQC)
    • Place of Presentation
      University of Colorado at Boulder(USA)
    • Year and Date
      2012-06-27
    • Related Report
      2012 Annual Research Report
  • [Presentation] ドナー・アクセプター置換グラフェンナノフレークにおける開殻性と三次非線形光学物性に関する理論研究2012

    • Author(s)
      米田京平
    • Organizer
      日本化学会第92春季年会
    • Place of Presentation
      慶應義塾大学
    • Year and Date
      2012-03-25
    • Related Report
      2011 Annual Research Report
  • [Presentation] アンチドット構造を有する四角形グラフェンナノフレークの開殻性と第二超分極率に関する理論研究2012

    • Author(s)
      米田京平
    • Organizer
      福井謙一博士ノーベル賞受賞30周年記念「第9回京都大学福井謙一記念研究センターシンポジウム」
    • Place of Presentation
      京都大学福井謙一記念研究センター
    • Year and Date
      2012-01-06
    • Related Report
      2011 Annual Research Report
  • [Presentation] Open-shell characters, aromaticities and second hyperpolarizabilities for hexagonal graphene nanoflakes with antidot structures2011

    • Author(s)
      Kyohei Yoneda
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering (ICCMSE2011)
    • Place of Presentation
      G-hotel (Greece)
    • Year and Date
      2011-10-04
    • Related Report
      2011 Annual Research Report
  • [Presentation] 六角形グラフェンナノフレークの開殼性と三次非線形光学特性のアンチドット構造依存性に関する理論研究2011

    • Author(s)
      米田京平
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌コンベンションセンター
    • Year and Date
      2011-09-20
    • Related Report
      2011 Annual Research Report
  • [Presentation] Antidot Structure Dependences of Open-shell Characters and Aromaticities for Hexagonal Graphene Nanoflakes2011

    • Author(s)
      Kyohei Yoneda
    • Organizer
      16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI)
    • Place of Presentation
      Kanazawa Univ
    • Year and Date
      2011-09-12
    • Related Report
      2011 Annual Research Report
  • [Presentation] Structural dependence of the open-shell characters and second hyperpolarizabilities in one-dimensional systems composed of trigonal graphene nanoflake units2011

    • Author(s)
      Kyohei Yoneda
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
    • Place of Presentation
      Waseda Univ
    • Year and Date
      2011-09-03
    • Related Report
      2011 Annual Research Report

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Published: 2011-12-12   Modified: 2024-03-26  

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