• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Theoretical Studies of Electron Dynamics in Nanometer-Sized Molecules

Research Project

Project/Area Number 17550024
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionInstitute for Molecular Science

Principal Investigator

NOBUSADA Katsuyuki  Institute for Molecular Science, Department of Theoretical Studies, Associate Professor, 理論分子科学研究系, 助教授 (50290896)

Project Period (FY) 2005 – 2006
Project Status Completed (Fiscal Year 2006)
Budget Amount *help
¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 2006: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2005: ¥1,800,000 (Direct Cost: ¥1,800,000)
Keywordselectron dynamics / optical response / quantum dissipation
Research Abstract

Dynamics in molecular systems is classified into two categories: one is nuclear (or ion) dynamics and the other one is electron dynamics. Chemical reaction dynamics is a typical example of the nuclear dynamics. On the other hand, the electron dynamics is related to linear and nonlinear optical response, electron charge transfer, or electronic conduction in molecular junctions. Despite their importance, the electron dynamics has not yet been studied theoretically because the electron dynamics is an ultrafast process and it is difficult to take account of electron correlation accurately. We have theoretically demonstrated that circularly polarized laser pulses induce electric currents and magnetic moments in ring-shaped molecules Na_<10> and benzene. The time-dependent adiabatic local density approximation was employed for this purpose, solving the time-dependent Kohn-Sham equation in real-space and real-time. It has been found that the electric currents are induced efficiently and persist continuously even after the laser pulses were switched off provided the frequency of the applied laser pulse is in tune with the excitation energy of the electronic excited state with the dipole strength for each molecular system. The electric currents were definitely revealed to be a second order nonlinear optical response to the magnitude of the electric field. The magnetic dipole moments inevitably accompany the ring currents, so that the molecules are magnetized. The production of the electric currents and the magnetic moments in the present procedure is found to be much more efficient than that utilizing static magnetic fields. We then proceeded to develop a numerical method based on quantum Liouville equation in order to discuss electron dynamics in quantum dissipative systems.

Report

(3 results)
  • 2006 Annual Research Report   Final Research Report Summary
  • 2005 Annual Research Report
  • Research Products

    (12 results)

All 2007

All Journal Article (12 results)

  • [Journal Article] Theoretical Investigation of Optimized Structures of Thiolated Gold Cluster [Au_<25>(SCH_3)_<18>]^+2007

    • Author(s)
      T.Iwasa, K.Nobusada
    • Journal Title

      J. Phys. Chem. C 111

      Pages: 45-49

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Photoinduced electric currents in ring-shaped molecules by circularly polarized laser pulses2007

    • Author(s)
      K.Nobusada, K.Yabana
    • Journal Title

      Phys. Rev. A 75

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Efficient Numerical Method for Calculating Exciton States in Quantum Boxes2007

    • Author(s)
      Y.Kubota, K.Nobusada
    • Journal Title

      Phys. Lett. A (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Gold-Thiolate Core-in-Cage Cluster [Au_<25>(SCH_3)_<18>] Shows Localized Spins in Charged States2007

    • Author(s)
      T.Iwasa, K.Nobusada
    • Journal Title

      Chem. Phys. Lett. (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Electric currents in ring-shaped molecules induced by circularly polarized laser pulses2007

    • Author(s)
      K.Nobusada, K.Yabana
    • Journal Title

      Comp. Phys. Comm. (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Electronic structure calculations at constant chemical potential toward the application to electrochemistry2007

    • Author(s)
      K.Shiratori, K.Nobusada
    • Journal Title

      Comp. Phys. Comm. (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical Investigation of Optimized Structures of Thiolated Gold Cluster [Au_<25> (SCH_3)_<18>]^+2007

    • Author(s)
      T.Iwasa, K.Nobusada
    • Journal Title

      J. Phys. Chem. C 111

      Pages: 45-49

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Efficient Numerical Method for Calculating Exciton States in Quantum Boxes2007

    • Author(s)
      Y.Kubota, K.Nobusada
    • Journal Title

      Phys. Rev. A

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Gold-Thiolate Core-in-Cage Cluster [Au25 (SCH3) 18] Shows Localized Spins in Charged States2007

    • Author(s)
      T.Iwasa, K.Nobusada
    • Journal Title

      Phys. Lett. A (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Electric currents in ring-shaped molecules induced by circularly polarized laser pulses2007

    • Author(s)
      K.Nobusada, K.Yabana
    • Journal Title

      Chem. Phys. Let t. (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] 「研究成果報告書概要(欧文)」より2007

    • Journal Title

      Comp. Phys. Comm. (in press)

    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Eletronic structure calculations at constant chemical potential toward the application to electrochemistry2007

    • Author(s)
      K.Shiratori, K.Nobusada
    • Journal Title

      Comp. Phys. Comm. (in press)

    • Related Report
      2006 Annual Research Report

URL: 

Published: 2005-04-01   Modified: 2016-04-21  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi