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Theoretical study of carbon nanotube functionalization and degradation

Research Project

Project/Area Number 20550012
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionNagoya University

Principal Investigator

IRLE Stephan  Nagoya University, 高等研究院, 特任准教授 (00432336)

Project Period (FY) 2008 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2010: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2009: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2008: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Keywords単層カーボンナノチューブの酸化 / 格子欠陥 / 分子動力学シミュレーション / 量子化学 / グラフェンの浸食 / quantum chemistry / SWCNT bundles / sidewall-sidewall interactions / dispersion forces / acetone adsorption
Research Abstract

We studied A) the functionalization of carbon nanotubes as the result of [2+1] cycloaddition reactions to the three different types of carbon-carbon bonds in chiral nanotubes, B) the defect formation and healing of nanotubes and graphene flakes, and C) the self-repair of large holes in carbon nanostructures during exposure of C_2 molecules.

Report

(4 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (16 results)

All 2010 2009 2008 Other

All Journal Article (10 results) (of which Peer Reviewed: 5 results) Presentation (2 results) Remarks (4 results)

  • [Journal Article]2010

    • Author(s)
      X.Gao, L.Liu, S.Irle, S.Nagase
    • Journal Title

      Angew.Chemie Int.Ed. 49

      Pages: 3200-3200

    • Related Report
      2010 Final Research Report
  • [Journal Article]2010

    • Author(s)
      A.J.Page, Y.Ohta, Y.Okamoto, S.Irle, K.Morokuma
    • Journal Title

      Acc.Chem.Res. 43

      Pages: 1385-1385

    • Related Report
      2010 Final Research Report
  • [Journal Article] Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods2010

    • Author(s)
      A.J.Page, Y.Ohta, Y.Okamoto, S.Irte, K.Morokuma
    • Journal Title

      Accounts of Chemical Research

      Volume: 43 Pages: 1375-1385

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of NO and NO_2 With Monovacancy Defects on Graphite(0001)Surfaces2010

    • Author(s)
      S.C.Xu, S.Irle, ^* M.C.Lin^*
    • Journal Title

      Journal of Physical Chemistry C 114

      Pages: 8375-8382

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Carbon Spiral Helix, a Novel Nanoarchitecture Derived from Monovacancy Defects in Graphene?2010

    • Author(s)
      X.Gao, L.Liu, S.Irle,^* S.Nagase^*
    • Journal Title

      Angew. Chemie Int. Ed. 49

      Pages: 3200-3202

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article]2009

    • Author(s)
      S.C.Xu, D.G.Musaev, S.Irle, M.C.Lin
    • Journal Title

      Journal of Physical Chemistry C 113

      Pages: 18772-18772

    • Related Report
      2010 Final Research Report
  • [Journal Article]2009

    • Author(s)
      S.C.Xu, S.Irle, M.C.Lin
    • Journal Title

      Journal of Physical Chemistry C 114

      Pages: 8375-8375

    • Related Report
      2010 Final Research Report
  • [Journal Article] Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO and CO_2 on Defective Graphite(0001)Surfaces2009

    • Author(s)
      S.C.Xu, D.G.Musaev, ^* S. Irle, ^* M.C.Lin^*
    • Journal Title

      Journal of Physical Chemistry C 113

      Pages: 18772-18777

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article]2008

    • Author(s)
      Z.Wang, S.Irle, G.Zheng, K.Morokuma
    • Journal Title

      Journal of Physical Chemistry C 112

      Pages: 12697-12697

    • Related Report
      2010 Final Research Report
  • [Journal Article] Analysis of the Linear Relationship Between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature : Chiral Nanotubes2008

    • Author(s)
      Z. Wang, S. Irle, G. Zheng, K. Morokuma
    • Journal Title

      Journal of Physical Chemistry C 112

      Pages: 12697-12705

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Presentation] Graphene : molecular structure, vibrational spectroscopy, and hydrogen chemisorption2010

    • Author(s)
      Stephan Irle
    • Organizer
      G-COE International Symposium on Physical Chemistry - Structures, Reactions, and Other Chemical Properties of Molecular Systems
    • Place of Presentation
      仙台市、東北大学
    • Related Report
      2010 Annual Research Report
  • [Presentation] DFTB/MD simulations of high-temperature annealing of open-ended (n, n) SWNTs for n=3 to 102009

    • Author(s)
      Hironori Hara
    • Organizer
      Next-generation supercomputer meeting, National Institute for Molecular Science, Okazaki, Japan
    • Place of Presentation
      poster
    • Year and Date
      2009-01-19
    • Related Report
      2008 Annual Research Report
  • [Remarks] ホームページ等

    • URL

      http://qc.chem.nagoya-u.ac.jp

    • Related Report
      2010 Final Research Report
  • [Remarks]

    • URL

      http://qc.chem.nagoya-u.ac.jp

    • Related Report
      2010 Annual Research Report
  • [Remarks]

    • URL

      http://qc.chem.nagoya-u.ac.jp

    • Related Report
      2009 Annual Research Report
  • [Remarks]

    • URL

      http://qc.chem.nagoya-u.ac.jp

    • Related Report
      2008 Annual Research Report

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Published: 2008-04-01   Modified: 2016-04-21  

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