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

2003 Fiscal Year Final Research Report Summary

Theory and Computation methods for the Design and Reaction of Nonomolecules

Research Project

Project/Area Number 14340225
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field 機能・物性・材料
Research InstitutionOkazaki National Research Institutes

Principal Investigator

NAGASE Shigeru  Okazaki National Research Institutes, Department of Theoretical Studies, Institute for Molecular Science, Professor, 分子科学研究所, 教授 (30134901)

Co-Investigator(Kenkyū-buntansha) KOBAYASHI Kaoru  Okazaki National Research Institutes, Department of Theoretical Studies, Institute for Molecular Science, Research Associate, 分子科学研究所, 助手 (30285093)
Project Period (FY) 2002 – 2003
KeywordsMolecular Theory / Parallel Calculation / Nanostructure / Multiple Bond / Heavier Atoms / Fullerene / Nanotube / Functionalization
Research Abstract

(1)Efficient theoretical and computational methods as well as parallelization algorithms were developed, which are useful for high-speed ab initio and density functional calculations at reliable levels.
(2)By introducing very bulky silyl groups, stable silicon-silicon triply bonded compounds were theoretically predicted which are currently the focus of considerable interest in main group chemistry.
(3)Temperature dependence of entropy effects were systematically investigated to predict the isomer distributions of representative metallofullerenes such as Ca@C_<72>, Ca@C_<74>, Ca@C_<82>, and La@C_<82>.
(4)The random circular motion of two La atoms in La_2@C_<80> can be highly controlled by attaching exohedrally electron-donating molecules such as disilirane. It is expected that the restricted motion will help to induce a unique electronic or magnetic field. The spin densities on N and P in N@C60 and P@C60 are also controlled upon exohedral addition of disilirane. It is also verified how the electronic properties of single-walled carbon nanotubes are modified by endohedral organomolecule-doping.
(5)Structural and electronic properties of metal-doped silicon and germanium clusters were investigated to reveal how the formation of endohedral structures depend on the size of clusters. Modulation and tuning of homoaromaticity of silicon and germanium polyhedral molecules are also investigated.

  • Research Products

    (11 results)

All Other

All Publications (11 results)

  • [Publications] N.Takagi: "Theoretical Study of an Isolable Compound with a Short Silicon-Silicon Triple Bond, (tBu_3Si)_2MeSiSi≡SiSiMe(SitBu_3)_2"Eur.J.Inorg.Chem.. 2775-2778 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Kobayashi: "La_2@C_<80> : Is the Circular Motion of Two La Atoms Controllable by Exohedral Addition?"Chem.Phys.Lett.. 374. 562-566 (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J.Lu: "Structural and Electronic Properties of Metal-Encapsulated Silicon Clusters in a Large Size Range"Phys.Rev.Lett.. 90. 115506-115510 (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Kobayashi: "A Theoretical Study of Spin Density Distributions and Isotropic Hyperfine Couplings of N and P atoms in N@C_<60>, P@C_<60>, N@C_<70>, N@C_<60>(CH_2)_6, and N@C_<60>(SiH_2)_6"Chem.Phys.Lett.. 377. 93-98 (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] J.Lu: "Strongly Size-Dependent Electronic Properties in C_<60>-Encapsulated Zigzag Nanotubes and Lower Size Limit of Carbon Nanopeapods"Phys.Rev.B. 68. 121402-121406 (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] 永瀬 茂: "現代化学への入門17「分子理論の展開」"岩波書店. 167 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] N.Takagi: "Theoretical Study of an Isolable Compound with a Short Silicon-Silicon Triple Bond, (tBu_3Si)_2MeSiSi≡SiSiMe(SitBu_3)_2"Eur.J.Inorg.Chem.. 2775-2778 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Kobayashi: "Lag@C_<80>: Is the Circular Motion of Two La Atoms Controllable by Exohedral Addition?"Chem.Phys.Lett.. 374. 562-566 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Lu: "Structural and Electronic Properties of Metal-Encapsulated Silicon Clusters in a Large Size Range"Phys.Rev.Lett.. 90. 115506-1-115506-4 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Kobayashi: "A Theoretical Study of Spin Density Distributions and Isotropic Hyperfine Couplings of N and P atoms in N@C_<60>, P@C_<60>, N@C_<70>, N@C_<60>(CH_2)_6, and N@C_<60>(Si H_2)_6"Chem.Phys.Lett.. 377. 93-98 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] J.Lu: "Strongly Size-Dependent Electronic Properties in C_<60>-Encapsulated Zigzag Nanotubes and Lower Size Limit of Carbon Nanopeapods"Phys.Rev.B. 68. 121402-1-121402-4 (2003)

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

URL: 

Published: 2005-04-19  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi