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Ab initio molecular dynamics with the multipolar interaction for near-field photoexcitation

Research Project

Project/Area Number 17K14428
Research Category

Grant-in-Aid for Young Scientists (B)

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

Principal Investigator

Iwasa Takeshi  北海道大学, 理学研究院, 助教 (80596685)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2017: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords近接場光 / 多重極ハミルトニアン / Ehrenfest分子動力学 / 近接場光励起 / 第一原理分子動力学 / 時間依存密度汎関数理論 / 近接場光学 / 理論化学 / 物理化学 / 化学物理
Outline of Final Research Achievements

Near field, a highly localized non-uniform light field around a surface, can excite a molecule to dipole-forbidden excited states and can induce unexpected photo chemical reactions. To understand the interactions between the near-field and molecule, a theoretical method beyond the widely used dipole approximation is required. We have developed a theory starting from the original form of the Hamiltonian before the dipole-approximation. The theory is applied to an Ehrenfest molecular dynamics. In addition, we studied structural and electronic properties and relaxation pathways in dipole-forbidden excited states of pure and adsorbed molecules relevant to the near-field excitations. Near-field vibrational excitations including near-field IR and Raman spectroscopic experiments have also been studied by means of an integrated computational chemistry and computational electrodynamics technique. In the future, a diabatic method for near-field photochemistry will be developed.

Academic Significance and Societal Importance of the Research Achievements

近接場光は伝搬光にはない局在性という特徴を持ち、双極子近似を超えた光学応答や、伝搬光とは異なる光化学反応も報告されている。また伝搬光は回折限界があるため、その空間分解能は波長の半分程度に制限されるが、近接場光ではこのような制限がなくなる。最近は特に走査型プローブ顕微鏡と組み合わせた実験も出てきており、単分子の分子内振動イメージングなどの原子レベルの分解能を持った分光や、単分子の光化学反応の誘起と解析も可能になってきている。近接場光と分子の相互作用から出てくる新しい科学を理解・開拓していくためには、双極子近似を超えた理論化学に基づいた本手法が必要であり、今後も更に発展させていく。

Report

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

    (32 results)

All 2020 2019 2018 2017 Other

All Int'l Joint Research (1 results) Journal Article (16 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 16 results,  Open Access: 4 results) Presentation (10 results) (of which Invited: 1 results) Remarks (5 results)

  • [Int'l Joint Research] Swinburne University of Technology(オーストラリア)

    • Related Report
      2018 Research-status Report
  • [Journal Article] Single-molecule resonance Raman effect in a plasmonic nanocavity2020

    • Author(s)
      Jaculbia Rafael B.、Imada Hiroshi、Miwa Kuniyuki、Iwasa Takeshi、Takenaka Masato、Yang Bo、Kazuma Emiko、Hayazawa Norihiko、Taketsugu Tetsuya、Kim Yousoo
    • Journal Title

      Nature Nanotechnology

      Volume: 15 Issue: 2 Pages: 105-110

    • DOI

      10.1038/s41565-019-0614-8

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Combined Computational Quantum Chemistry and Classical Electrodynamics Approach for Surface Enhanced Infrared Absorption Spectroscopy2020

    • Author(s)
      M. Takenaka, T. Taketsugu, T. Iwasa
    • Journal Title

      The Journal of Chemical Physics

      Volume: -

    • NAID

      120007029083

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Roles of silver nanoclusters in surface-enhanced Raman spectroscopy2019

    • Author(s)
      T. Tsuneda, T. Iwasa, T. Taketsugu
    • Journal Title

      The Journal of Chemical Physics

      Volume: 151 Issue: 9 Pages: 094102-094102

    • DOI

      10.1063/1.5111944

    • NAID

      120006733158

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First principles calculations toward understanding SERS of 2,2'-bipyridyl adsorbed on Au, Ag and Au-Ag alloy2019

    • Author(s)
      M. Takenaka, Y. Hashimoto, T. Iwasa, T. Taketsugu, G. Seniutinas, A. Balcytis, S. Juodkazise, Y. Nishijima
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 8 Pages: 925-932

    • DOI

      10.1002/jcc.25603

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Structural and Electronic Properties, Isomerization, and NO Dissociation Reactions on Au, Ag, Cu Clusters2019

    • Author(s)
      Yusuke KONDO, Rina TAKAHARA, Hirono MOHRI, Makito TAKAGI, Satoshi MAEDA, Takeshi IWASA, Tetsuya TAKETSUGU
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 18 Issue: 1 Pages: 64-69

    • DOI

      10.2477/jccj.2018-0044

    • NAID

      130007603140

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu132019

    • Author(s)
      T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, S. Maeda, T. Taketsugu
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 1 Pages: 210-217

    • DOI

      10.1021/acs.jpca.8b08868

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Ammonia-rich combustion and ammonia combustive decomposition properties of various supported catalysts2019

    • Author(s)
      S. Hinokuma, K. Araki, T. Iwasa, S. Kiritoshi, Y. Kawabata, T. Taketsugu, and M. Machida
    • Journal Title

      Catalysis Communications

      Volume: 123 Pages: 64-68

    • DOI

      10.1016/j.catcom.2019.02.005

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Photoluminescence Properties of [Core+exo]-Type Au6 Clusters: Insights into the Effect of Ligand Environments on the Excitation Dynamics2019

    • Author(s)
      Y. Shichibu, M. Zhang, T. Iwasa, Y. Ono, T. Taketsugu, S. Omagari, T. Nakanishi, Y. Hasegawa, K. Konishi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 11 Pages: 6934-6939

    • DOI

      10.1021/acs.jpcc.9b01810

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Low-lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission2019

    • Author(s)
      M. Ebina, Y. Kondo, T. Iwasa, T. Taketsugu
    • Journal Title

      Inorganic Chemistry

      Volume: 58 Issue: 7 Pages: 4686-4698

    • DOI

      10.1021/acs.inorgchem.9b00410

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic NimCun-m (m=1, 2; n=3-13) clusters: Comparison with pure copper clusters2018

    • Author(s)
      Raman K. Singh Takeshi Iwasa Tetsuya Taketsugu
    • Journal Title

      Journal of Computational Chemistry

      Volume: 39 Issue: 23 Pages: 1878-1889

    • DOI

      10.1002/jcc.25361

    • NAID

      120006718708

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Spiral Eu(III) coordination polymers with circularly polarized luminescence2018

    • Author(s)
      Yasuchika Hasegawa, Yui Miura, Yuichi Kitagawa, Satoshi Wada, Takayuki Nakanishi, Koji Fushimi, Tomohiro Seki, Hajime Ito, Takeshi Iwasa, Tetsuya Taketsugu, Masayuki Gon, Kazuo Tanaka, Yoshiki Chujo, Shingo Hattori, Masanobu Karasawa and Kazuyuki Ishii
    • Journal Title

      Chemical Communications

      Volume: 54 Issue: 76 Pages: 10695-10697

    • DOI

      10.1039/c8cc05147j

    • NAID

      120006727594

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Supported binary CuOx catalysts with high activity and thermal stability for the combustion of NH3 as a carbon-free energy source2018

    • Author(s)
      S. Kiritoshi, T. Iwasa, K. Araki, Y. Kawabata, T. Taketsugu, S. Hinokuma, and M. Machida
    • Journal Title

      RSC Advances

      Volume: 8 Issue: 72 Pages: 41491-41498

    • DOI

      10.1039/c8ra07969b

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au25(SR)18-2018

    • Author(s)
      Ebina Masanori、Iwasa Takeshi、Harabuchi Yu、Taketsugu Tetsuya
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 7 Pages: 4097-4104

    • DOI

      10.1021/acs.jpcc.7b12723

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Twist of C=C Bond Plays a Crucial Role in the Quenching of AIE-Active Tetraphenylethene Derivatives in Solution2018

    • Author(s)
      Kokado Kenta、Machida Takashi、Iwasa Takeshi、Taketsugu Tetsuya、Sada Kazuki
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 1 Pages: 245-251

    • DOI

      10.1021/acs.jpcc.7b11248

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Optical readout of hydrogen storage in films of Au and Pd2017

    • Author(s)
      Yoshiaki Nishijima, Shogo Shimizu, Keisuke Kurihara, Yoshikazu Hashimoto, Hajime Takahashi, Armandas Balcytis, Gediminas Seniutinas, Shinji Okazaki, Jurga Juodkazyte, Takeshi Iwasa, Tetsuya Taketsugu, Yoriko Tominaga, and Saulius Juodkazis
    • Journal Title

      Optics Express

      Volume: 25 Issue: 20 Pages: 24081-24092

    • DOI

      10.1364/oe.25.024081

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Luminescent Mechanochromic 9-Anthryl Gold(I) Isocyanide Complex with an Emission Maximum at 900 nm after Mechanical Stimulation2017

    • Author(s)
      Seki Tomohiro、Tokodai Noriaki、Omagari Shun、Nakanishi Takayuki、Hasegawa Yasuchika、Iwasa Takeshi、Taketsugu Tetsuya、Ito Hajime
    • Journal Title

      Journal of The American Chemical Society

      Volume: 139 Issue: 19 Pages: 6514-6517

    • DOI

      10.1021/jacs.7b00587

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Presentation] 近接場光が誘起する電子励起状態2019

    • Author(s)
      岩佐豪、竹中将斗、武次徹也
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] チップ増強ラマン分光イメージングの理論研究2019

    • Author(s)
      竹中将斗、岩佐豪、武次徹也
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 近接場光と分子の相互作用:多重極ハミルトニアンと最小結合ハミルトニアンの比較2018

    • Author(s)
      岩佐豪、海老澤修一、武次徹也
    • Organizer
      第21回理論化学討論会
    • Related Report
      2018 Research-status Report 2017 Research-status Report
  • [Presentation] 非一様電場下でのラマン分光計算手法の開発2018

    • Author(s)
      竹中将斗、岩佐豪、武次徹也
    • Organizer
      第21回理論化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 双極子近似を超えた光と分子の相互作用:未知の光学現象と光反応と分子科学の未来2018

    • Author(s)
      岩佐豪
    • Organizer
      分子研研究会 光とナノ物質の相互作用:分子科学の未来に向けて
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] 近接場光励起の電子・分子ダイナミクス2018

    • Author(s)
      岩佐豪、竹中将斗、武次徹也
    • Organizer
      第12回分子科学討論会2018福岡
    • Related Report
      2018 Research-status Report
  • [Presentation] プラズモン場を用いたラマン分光理論2018

    • Author(s)
      竹中将斗、岩佐豪、武次徹也
    • Organizer
      第12回分子科学討論会2018福岡
    • Related Report
      2018 Research-status Report
  • [Presentation] 近接場光励起の電子ダイナミクス2017

    • Author(s)
      海老澤修一、岩佐豪、武次徹也
    • Organizer
      化学系学協会北海道支部2018年冬季研究発表会
    • Related Report
      2017 Research-status Report
  • [Presentation] Theoretical Study on Near-field Infrared Absorption Spectroscopy using the Multipolar Hamiltonian2017

    • Author(s)
      Masato Takenaka, Takeshi Iwasa, Tetsuya Taketsugu
    • Organizer
      CPMD2017 Workshop
    • Related Report
      2017 Research-status Report
  • [Presentation] 近接場光による分子の電子励起の理論研究2017

    • Author(s)
      竹中将斗、岩佐豪、武次徹也
    • Organizer
      第11回分子科学討論階
    • Related Report
      2017 Research-status Report
  • [Remarks] 単一分子による共鳴ラマン散乱の可視化に成功 ~究極の化学分析手法の確立に向けた大きな一歩~

    • URL

      https://www2.sci.hokudai.ac.jp/faculty/research-news/6710

    • Related Report
      2019 Annual Research Report
  • [Remarks] 単一分子による共鳴ラマン散乱の可視化に成功

    • URL

      https://www.riken.jp/press/2020/20200217_1/index.html

    • Related Report
      2019 Annual Research Report
  • [Remarks] 単一分子による共鳴ラマン散乱の可視化に成功-究極の化学分析手法の確立に向けた大きな一歩-

    • URL

      https://www.hokudai.ac.jp/news/200217_pr.pdf

    • Related Report
      2019 Annual Research Report
  • [Remarks]

    • URL

      https://wwwchem.sci.hokudai.ac.jp/~qc/member/takeshi_iwasa/

    • Related Report
      2018 Research-status Report
  • [Remarks]

    • URL

      https://wwwchem.sci.hokudai.ac.jp/~qc/member/takeshi_iwasa/

    • Related Report
      2017 Research-status Report

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Published: 2017-04-28   Modified: 2021-02-19  

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