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Prediction and control of quantum interference phenomena in molecular assemblies

Research Project

Project/Area Number 17K14440
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionKyushu University

Principal Investigator

Tsuji Yuta  九州大学, 先導物質化学研究所, 助教 (80727074)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Keywords量子干渉 / 分子デバイス / 分子エレクトロニクス / 分子伝導 / コンダクタンス / グリーン関数 / 芳香族性 / 分子ワイヤー / 交互炭化水素 / 単分子接合 / 電子輸送
Outline of Final Research Achievements

This research project was carried out from FY 2017 to FY 2019 to predict and control quantum interference phenomena in molecular assemblies. The results of this study have been published in about 20 original papers. Among the most prominent of these are the following: (1) Establishment of graphical theoretical interpretation of quantum interference phenomena, (2) molecular design using the correlation between diradical character and quantum interference phenomena, (3) establishment of a method for predicting quantum interference phenomena in non-alternant hydrocarbon molecules, and (4) prediction and control of quantum interference phenomena in π-stacked molecular assembly systems using the theories of (1) to (3).

Academic Significance and Societal Importance of the Research Achievements

研究成果の学術的意義: 本研究課題では非常に重要な量子現象である量子干渉現象をさまざまな理論化学的ツールを用いて解析し、それをさらに複雑な系へと応用していく際に重要となる基礎概念を確立することに成功した。この成果はさまざまな量子技術への展開において重要であり、非常に大きな学術的意義を持つだろう。
研究成果の社会的意義: 量子干渉現象にはさまざまな応用が考えられる。例えば、高機能分子デバイスや太陽電池などである。これらのデバイスの性能向上のための重要な基礎研究として本研究は位置づけられ、非常に大きな社会的意義を有している。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (60 results)

All 2020 2019 2018 2017 Other

All Int'l Joint Research (14 results) Journal Article (15 results) (of which Int'l Joint Research: 9 results,  Peer Reviewed: 15 results,  Open Access: 3 results) Presentation (31 results) (of which Int'l Joint Research: 6 results,  Invited: 2 results)

  • [Int'l Joint Research] University of Zaragoza/Donostia International Physics Center(スペイン)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Xiamen University(中国)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Vrije Universiteit Brussel(ベルギー)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] The Hebrew University(イスラエル)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Cornell University(米国)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Cornell University/MIT-IBM A.I. Lab(米国)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] University of Strathclyde(英国)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Vrije Universiteit Brussel(ベルギー)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Carleton University(カナダ)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Vrije Universiteit Brussel(ベルギー)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] Carleton University(カナダ)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] Xiamen University(中国)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] Hebrew University(イスラエル)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] Cornell University/Columbia University(米国)

    • Related Report
      2017 Research-status Report
  • [Journal Article] Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory2020

    • Author(s)
      Okazawa Kazuki、Tsuji Yuta、Yoshizawa Kazunari
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Issue: 5 Pages: 3322-3331

    • DOI

      10.1021/acs.jpcc.9b08595

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on the Electronic Structure of Heavy Alkali-Metal Suboxides2020

    • Author(s)
      Tsuji Yuta、Hori Mikiya、Yoshizawa Kazunari
    • Journal Title

      Inorganic Chemistry

      Volume: 59 Issue: 2 Pages: 1340-1354

    • DOI

      10.1021/acs.inorgchem.9b03046

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Lithium-Richest Phase of Lithium Tetrelides Li17Tt4 (Tt = Si, Ge, Sn, and Pb) as an Electride2019

    • Author(s)
      Tsuji Yuta、Hashimoto Wataru、Yoshizawa Kazunari
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 92 Issue: 7 Pages: 1154-1169

    • DOI

      10.1246/bcsj.20190040

    • NAID

      130007679364

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Influence of long-range interactions on quantum interference in molecular conduction. A tight-binding (Hueckel) approach2019

    • Author(s)
      Tsuji Yuta、Estrada Ernesto
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 20 Pages: 204123-204123

    • DOI

      10.1063/1.5097330

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Methane Activation at the Metal-Support Interface of Ni4-CeO2(111) Catalyst: A Theoretical Study2019

    • Author(s)
      Singha Rajib Kumar、Tsuji Yuta、Mahyuddin Muhammad Haris、Yoshizawa Kazunari
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 15 Pages: 9788-9798

    • DOI

      10.1021/acs.jpcc.8b11973

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?2019

    • Author(s)
      Gu Junjing、Wu Wei、Stuyver Thijs、Danovich David、Hoffmann Roald、Tsuji Yuta、Shaik Sason
    • Journal Title

      Journal of the American Chemical Society

      Volume: 141 Issue: 14 Pages: 6030-6047

    • DOI

      10.1021/jacs.9b01420

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite2019

    • Author(s)
      Tsuji Yuta、Kitamura Yasuhiro、Someya Masao、Takano Toshihiko、Yaginuma Michio、Nakanishi Kohei、Yoshizawa Kazunari
    • Journal Title

      ACS Omega

      Volume: 4 Issue: 3 Pages: 4491-4504

    • DOI

      10.1021/acsomega.9b00129

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Theoretical Study on the Relation between the Frontier Orbital and the Conductance in Aromatic Single-Molecular Parallel Circuits2019

    • Author(s)
      OKAZAWA Kazuki、TSUJI Yuta、YOSHIZAWA Kazunari
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 18 Issue: 5 Pages: 227-229

    • DOI

      10.2477/jccj.2019-0038

    • NAID

      130007808009

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantum Interference, Graphs, Walks, and Polynomials2018

    • Author(s)
      Tsuji Yuta、Estrada Ernesto、Movassagh Ramis、Hoffmann Roald
    • Journal Title

      Chemical Reviews

      Volume: 118 Issue: 10 Pages: 4887-4911

    • DOI

      10.1021/acs.chemrev.7b00733

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effects of electron-phonon coupling on quantum interference in polyenes2018

    • Author(s)
      Tsuji Yuta、Yoshizawa Kazunari
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 13 Pages: 134115-134115

    • DOI

      10.1063/1.5048955

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length2018

    • Author(s)
      Stuyver Thijs、Zeng Tao、Tsuji Yuta、Geerlings Paul、De Proft Frank
    • Journal Title

      Nano Letters

      Volume: 18 Issue: 11 Pages: 7298-7304

    • DOI

      10.1021/acs.nanolett.8b03503

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices2017

    • Author(s)
      Stuyver Thijs、Zeng Tao、Tsuji Yuta、Fias Stijn、Geerlings Paul、De Proft Frank
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 6 Pages: 3194-3200

    • DOI

      10.1021/acs.jpcc.7b10877

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes2017

    • Author(s)
      Gu Junjing、Wu Wei、Danovich David、Hoffmann Roald、Tsuji Yuta、Shaik Sason
    • Journal Title

      Journal of the American Chemical Society

      Volume: 139 Issue: 27 Pages: 9302-9316

    • DOI

      10.1021/jacs.7b04410

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] The Influence of Linkers on Quantum Interference: A Linker Theorem2017

    • Author(s)
      Tsuji Yuta、Stuyver Thijs、Gunasekaran Suman、Venkataraman Latha
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 121 Issue: 27 Pages: 14451-14462

    • DOI

      10.1021/acs.jpcc.7b03493

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons2017

    • Author(s)
      Tsuji Yuta、Yoshizawa Kazunari
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 121 Issue: 17 Pages: 9621-9626

    • DOI

      10.1021/acs.jpcc.7b02274

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] How to discover new electrides2020

    • Author(s)
      辻 雄太、橋本航、堀幹矢、吉澤一成
    • Organizer
      日本化学会第100春季年会2020
    • Related Report
      2019 Annual Research Report
  • [Presentation] 重アルカリ金属亜酸化物の電子状態に関する理論的研究2020

    • Author(s)
      堀幹矢、辻雄太、吉澤一成
    • Organizer
      日本化学会第100回春季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 2成分合金表面によるメタン活性化の触媒インフォマティクス2020

    • Author(s)
      吉田 将隆、斎藤 雅史、 蒲池高志 、辻 雄太、吉澤 一成
    • Organizer
      ESICB触媒・電子論合同検討会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Informatics study on Methane Activation on binary alloy2020

    • Author(s)
      吉田 将隆、斎藤 雅史、 蒲池高志 、辻 雄太、吉澤 一成
    • Organizer
      日本化学会第100回春季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] β-プラチナ酸化物表面上でのメタン活性化に関する理論的研究2020

    • Author(s)
      栗野 啓太、辻 雄太、吉澤 一成
    • Organizer
      日本化学会第100回春季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] π共役系の導電経路と伝導度の関係に関する理論的研究2019

    • Author(s)
      岡澤 一樹、辻 雄太、吉澤 一成
    • Organizer
      第22回 理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 単一分子スケールにおける電気伝導と導電経路の関係性2019

    • Author(s)
      岡澤 一樹、辻 雄太、吉澤 一成
    • Organizer
      九重分子科学セミナー2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] 金とエポキシ樹脂の界面における接着相互作用の理論的研究2019

    • Author(s)
      馬場太基、村田裕幸、辻雄太、鶴見直明、眞砂紀之、吉澤一成
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] フロンティア軌道論に基づいたπ共役系の伝導度と導電経路の関係性の解明2019

    • Author(s)
      岡澤 一樹、辻 雄太、吉澤 一成
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 単分子並列回路におけるフロンティア軌道と伝導度の関係2019

    • Author(s)
      岡澤 一樹、辻 雄太、吉澤 一成
    • Organizer
      日本コンピュータ化学会2019 秋季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] フロンティア軌道論に基づく単分子並列回路の電気伝導の理論的研究2019

    • Author(s)
      岡澤 一樹、辻 雄太、吉澤 一成
    • Organizer
      第42回ケモインフォマティクス討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] リチウムテトレライドの電子状態に関する理論的研究2019

    • Author(s)
      辻雄太、橋本航、吉澤一成
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] リチウムテトレライドの電子状態2019

    • Author(s)
      辻雄太、橋本航、吉澤一成
    • Organizer
      日本コンピュータ化学会2019 秋季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] ルビジウム亜酸化物の電子状態に関する理論的研究2019

    • Author(s)
      堀幹矢、辻 雄太、吉澤 一成
    • Organizer
      第22回 理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] ルビジウム亜酸化物の理論的研究2019

    • Author(s)
      堀幹矢、辻 雄太、吉澤 一成
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 5d 遷移金属表面による触媒的窒素固定の理論的研究2019

    • Author(s)
      吉田 将隆、辻 雄太、吉澤 一成
    • Organizer
      第22回 理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 遷移金属表面における触媒的窒素固定の反応機構解析2019

    • Author(s)
      吉田 将隆、辻 雄太、吉澤 一成
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 2成分合金表面によるメタン活性化制御の触媒インフォマティク ス2019

    • Author(s)
      吉田 将隆、斎藤 雅史、 蒲池高志 、辻 雄太、吉澤 一成
    • Organizer
      第42回ケモインフォマティクス討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] リチウムテトレライドの電子状態2019

    • Author(s)
      辻 雄太、橋本航、吉澤一成
    • Organizer
      統合物質機構 第5回国内シンポジウム
    • Related Report
      2019 Annual Research Report
  • [Presentation] 新規エレクトライド物質の探索2019

    • Author(s)
      辻 雄太、橋本航、吉澤一成
    • Organizer
      第13回 物性科学領域横断研究会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Mathematical Approach for Molecular Conduction2019

    • Author(s)
      辻 雄太、吉澤一成
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Adsorption and Activation of Methane on the (110) Surface of IrO22019

    • Author(s)
      辻 雄太、吉澤一成
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 新規エレクトライド物質の探索2019

    • Author(s)
      辻 雄太
    • Organizer
      2019年度DV-Xα研究協会特別講演会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Effects of Electron-Phonon Coupling on Quantum Interference in Polyenes2018

    • Author(s)
      辻雄太
    • Organizer
      IRCCS The 2nd International Symposium
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] "Activation of Methane on the Surface of Rutile-Type Metal Dioxides"2018

    • Author(s)
      辻雄太
    • Organizer
      A Satellite Symposium to celebrate Prof. Kenichi Fukui's 100th birthday
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons2018

    • Author(s)
      Yuta Tsuji, Kazunari Yoshizawa
    • Organizer
      IRCCS-JST CREST Joint Symposium “Chemical sciences facing difficult challenges”
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Quantum Interference in Molecular Conductance through Alternant and Non-Alternant Hydrocarbons2018

    • Author(s)
      Yuta Tsuji, Kazunari Yoshizawa
    • Organizer
      日本化学会第98春季年会
    • Related Report
      2017 Research-status Report
  • [Presentation] Frontier Orbital Perspective for Electron Transport in Alternant and Nonalternant Hydrocarbons2018

    • Author(s)
      Yuta Tsuji, Kazunari Yoshizawa
    • Organizer
      ICPAC2018
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Ir錯体の電子物性に関する理論的研究2017

    • Author(s)
      辻雄太、Roald Hoffmann、Joel Miller
    • Organizer
      日本コンピュータ化学会2017春季年会
    • Related Report
      2017 Research-status Report
  • [Presentation] Ir(CO)3Clの伝導性に関する理論的研究2017

    • Author(s)
      辻雄太、Roald Hoffmann、Joel Miller
    • Organizer
      第11回 分子科学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] らせん状ポリエンの構造と物性に関する理論的研究2017

    • Author(s)
      辻雄太、Roald Hoffmann
    • Organizer
      日本コンピュータ化学会2017秋季年会
    • Related Report
      2017 Research-status Report

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Published: 2017-04-28   Modified: 2022-02-21  

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