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2005 Fiscal Year Final Research Report Summary

First-principles electronic structure investigation to design a functional molecular-electrode

Research Project

Project/Area Number 16550002
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionFaculity of Engineering, Iwate University

Principal Investigator

NISHIDATE Kazume  Iwate University, Faculty of Engineering, Associate Professor, 工学研究科, 助教授 (90250638)

Co-Investigator(Kenkyū-buntansha) HASEGAWA Masayuki  Iwate University, Faculty of Engineering, Full Professor, 工学部, 教授 (00052845)
Project Period (FY) 2004 – 2005
KeywordsCarbon nanotube / Li ion / defect / First-principles / electronic structure / secondary battery / adsorption energy
Research Abstract

It has been experimentally suggested that carbon nanotube is one of the most promising candidates as a negative electrode of Li-ion secondary battery. We apply the density functional theory to study the energetics of interlayer binding in graphite and also the energetics of lithium ion adsorption on single-wall carbon nanotubes (SWNTs) to elucidate theoretically the microscopic nature of the intercalation dynamics. We use both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. Two types of SWNTs, metallic (5,5) armchair SWNT and semiconducting (8,0) zigzag SWNT, were chosen as samples in our calculations since the diameters of these SWNTs are nearly the same. While no significant difference is found between the relaxed structures calculated in the LDA and GGA, different results are obtained for the lithium adsorption energies. Next, dynamics of the lithium diffusion through the defective SWNT is studied by using the first-principles molecular dynamics simulation method, in which all the atoms are allowed to move following the Newtonian equation of motion while the electronic states are solved exactly at each time step. Initially the lithium atom is placed outside the SWNT, right above the center of the ring and no external force is applied. Extensive molecular dynamics calculations showed that the lithium can not diffuse through the defect free hexagonal ring and the n=7 and n=8 membered defective rings of the (5,5) SWNT but can diffuse into the (5,5) SWNT through the n=9 membered defective ring.

  • Research Products

    (5 results)

All 2005 2004

All Journal Article (5 results)

  • [Journal Article] Energetics of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      K.Nishidate, M.Hasegawa
    • Journal Title

      Phys. Rev. B 71

      Pages: 245418

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Density Functional Electronic Structure Calculations of Lithium Ion Adsorption on Defective Carbon Nanotubes2005

    • Author(s)
      K.Nishidate, K.Sasaki, Y.Oikawa, M.Baba, M.Hasegawa
    • Journal Title

      e-Journal of Surface Science and Nanotechnology 3

      Pages: 358

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Energetics of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      K.Nishidate, M.Hasegawa
    • Journal Title

      Phys.Rev.B 71

      Pages: 245418

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Semiempirical approach to the energetics of interlayer binding in graphite2004

    • Author(s)
      M.Hasegawa, K.Nishidate
    • Journal Title

      Phys. Rev. B 70

      Pages: 205431

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Semiempirical approach to the energetics of interlayer binding in graphite2004

    • Author(s)
      M.Hasegawa, K.Nishidate
    • Journal Title

      Phys.Rev.B 70

      Pages: 205431

    • Description
      「研究成果報告書概要(欧文)」より

URL: 

Published: 2007-12-13  

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