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Theoretical study on the long-range electron correlation and structure in soft-condensed matter

Research Project

Project/Area Number 16540301
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Condensed matter physics II
Research InstitutionIwate University

Principal Investigator

HASEGAWA Masayuki  Iwate University, Faculty of Engineering, Professor, 工学部, 教授 (00052845)

Co-Investigator(Kenkyū-buntansha) NISHIDATE Kazume  Iwate University, Graduate School of Engineering, Associate Professor, 工学研究科, 助教授 (90250638)
IYETOMI Hiroshi  Niigata University, Faculty of Science, Professor, 理学部, 教授 (20168090)
Project Period (FY) 2004 – 2006
Project Status Completed (Fiscal Year 2006)
Budget Amount *help
¥2,200,000 (Direct Cost: ¥2,200,000)
Fiscal Year 2006: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 2005: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2004: ¥800,000 (Direct Cost: ¥800,000)
KeywordsGraphite / Carbon nanotube / Density functional theory / Long-range electron correlation / Van der Waals interaction / Deformation energy / Structural defect / Rechargeable battery / フラーレン / 層間凝集エネルギー / ナノ構造体
Research Abstract

We have developed a semiempirical theory to investigate the effect of long-range electron correlation on the structure and dynamics of graphite and graphitic nano-structured materials. In recent years, many calculations based on the density functional theory have been performed for these materials, but these calculations are unable to predict quantitatively even the interlayer binding energy of graphite. The reason for this deficiency may be attributed to the fact that in such calculations the long-range van der Waals interaction is not taken into account at all and the electron correlations at short-and intermediate-range is not properly treated. In the present study we have revisited the semiempirical theory developed earlier and confirmed the validity of the revised theory by applying it to the calculations of the binding energy of graphite. We have also extended this theory to calculate deformation energy of single-wall carbon nanotubes and successfully predicted their radial defor … More mation under hydrostatic pressure. The radial deformations predicted by this theory are consistent with experiments, thereby confirming the usefulness of the present approach. Furthermore, we have used this theory to elucidate electronic structure modification by radial deformation in carbon nanotubes under hydrostatic pressure. These results provide a useful starting point for revealing the relation between the deformation characteristics and electronic properties, which could be useful in technological applications.
As a related study, we have investigated the lithium ion adsorption on the defective carbon nanotubes using the first-principles molecular dynamics simulations and found the necessary condition to utilize carbon nanotubes as the electrode of rechargeable lithium ion battery. Systematic calculations have also been performed for the electronic structure change due to various defects and impurities in CdS and investigated the possibility of p-doping, which is quite important in practical applications. Less

Report

(4 results)
  • 2006 Annual Research Report   Final Research Report Summary
  • 2005 Annual Research Report
  • 2004 Annual Research Report
  • Research Products

    (14 results)

All 2006 2005 2004 Other

All Journal Article (14 results)

  • [Journal Article] Density-functional electronic structure calculations for native defects and Cu impurities in CdS2006

    • Author(s)
      Kazume Nishidate
    • Journal Title

      Physical Review B 74・3

      Pages: 35210-35210

    • 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] Radial deformation and stability of single-wall carbon nanotubes under hydrostatic pressure2006

    • Author(s)
      Masayuki Hasegawa
    • Journal Title

      Physical Review B 74・11

      Pages: 115401-115401

    • NAID

      120001904623

    • 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] Density-functional electronic structure calculations for native defects and Cu impurities in CdS2006

    • Author(s)
      Kazume Nishidate
    • Journal Title

      Physical Review B 74-3

      Pages: 35210-35210

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Radial deformation and stability of single-wall carbon nanotubes under hydrostatic pressure2006

    • Author(s)
      Masayuki Hasegawa
    • Journal Title

      Physical Review B 74-11

      Pages: 115401-115401

    • NAID

      120001904623

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      Kazume Nishidate
    • Journal Title

      Physical Review 71・24

      Pages: 245418-245418

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Density-functional electronic structure calculations of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      Kazume Nishidate
    • Journal Title

      e-J. Surf. Sci. Nanotech. 3

      Pages: 358-358

    • NAID

      130004438962

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      Kazume Nishidate
    • Journal Title

      Physical Review B 71-24

      Pages: 245418-245418

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Density-functional electronic structure calculations of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      Kazume Nishidate
    • Journal Title

      e-J.Surf.Sci.Nanotech. 3

      Pages: 358-358

    • NAID

      130004438962

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      Kazume Nishidate
    • Journal Title

      Physical Review B 71・24

      Pages: 245418-245418

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Density functional electronic structure calculations of lithium ion adsorption on defective carbon nanotubes2005

    • Author(s)
      Kazume Nishidate
    • Journal Title

      e-Journal of Surface Science and Nanotechnology 3

      Pages: 358-358

    • NAID

      130004438962

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Semiempirical approach to the energetics of interlayer binding in graphite2004

    • Author(s)
      Masayuki Hasegawa
    • Journal Title

      Physical Review B 70・20

      Pages: 205431-205431

    • NAID

      120001119733

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] Semiempirical approach to the energetics of interlayer binding in graphite2004

    • Author(s)
      Masayuki Hasegawa
    • Journal Title

      Physical Review B 70-/20

      Pages: 205431-205431

    • NAID

      120001119733

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics of interlayer binding in graphite : The semiempirical approach revisited

    • Author(s)
      Masayuki Hasegawa
    • Journal Title

      Physical Review B (to appear)

    • NAID

      120002519202

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics of interlayer binding in graphite : The semiempirical approach revisited

    • Author(s)
      Masayuki Hasegawa
    • Journal Title

      Physical Review B (to appear)

    • NAID

      120002519202

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

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Published: 2004-04-01   Modified: 2020-05-15  

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