2003 Fiscal Year Final Research Report Summary
Theory and Computation methods for the Design and Reaction of Nonomolecules
| Project/Area Number |
14340225
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
機能・物性・材料
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| Research Institution | Okazaki National Research Institutes |
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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)
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| 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)
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| Project Period (FY) |
2002 – 2003
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| Keywords | Molecular Theory / Parallel Calculation / Nanostructure / Multiple Bond / Heavier Atoms / Fullerene / Nanotube / Functionalization |
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| 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.
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