Theoretical study of carbon nanotube functionalization and degradation

• Project/Area Number: 20550012
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Nagoya 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: ¥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.

Research Products

• [Journal Article] (2010)
  • Author(s): X.Gao, L.Liu, S.Irle, S.Nagase
  • Journal Title: Angew.Chemie Int.Ed. 49 Pages: 3200-3200
• [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
• [Journal Article] Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods (2010)
  • Author(s): A.J.Page, Y.Ohta, Y.Okamoto, S.Irte, K.Morokuma
  • Journal Title: Accounts of Chemical Research Volume: 43 Pages: 1375-1385
  • 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)Surfaces (2010)
  • Author(s): S.C.Xu, S.Irle, ^* M.C.Lin^*
  • Journal Title: Journal of Physical Chemistry C 114 Pages: 8375-8382
  • 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
  • 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
• [Journal Article] (2009)
  • Author(s): S.C.Xu, S.Irle, M.C.Lin
  • Journal Title: Journal of Physical Chemistry C 114 Pages: 8375-8375
• [Journal Article] Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO and CO_2 on Defective Graphite(0001)Surfaces (2009)
  • Author(s): S.C.Xu, D.G.Musaev, ^* S. Irle, ^* M.C.Lin^*
  • Journal Title: Journal of Physical Chemistry C 113 Pages: 18772-18777
  • 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
• [Journal Article] Analysis of the Linear Relationship Between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature : Chiral Nanotubes (2008)
  • Author(s): Z. Wang, S. Irle, G. Zheng, K. Morokuma
  • Journal Title: Journal of Physical Chemistry C 112 Pages: 12697-12705
  • Peer Reviewed
• [Presentation] Graphene : molecular structure, vibrational spectroscopy, and hydrogen chemisorption (2010)
  • 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
• [Presentation] DFTB/MD simulations of high-temperature annealing of open-ended (n, n) SWNTs for n=3 to 10 (2009)
  • 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
• [Remarks] ホームページ等
  • URL: http://qc.chem.nagoya-u.ac.jp
• [Remarks]
  • URL: http://qc.chem.nagoya-u.ac.jp
• [Remarks]
  • URL: http://qc.chem.nagoya-u.ac.jp
• [Remarks]
  • URL: http://qc.chem.nagoya-u.ac.jp