| Project/Area Number |
18K04864
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Review Section |
Basic Section 28010:Nanometer-scale chemistry-related
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| Research Institution | Kyoto Institute of Technology |
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Principal Investigator |
Yumura Takashi 京都工芸繊維大学, 材料化学系, 教授 (80452374)
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2020: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2019: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2018: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Keywords | 密度汎関数法計算 / カーボンナノチューブ / ナノ空間 / 二次の非線形光学 / パイ共役 / 二次の非線形光学特性 |
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| Outline of Final Research Achievements |
This study performed large-scale quantum chemistry calculations to propose a strategy for constructing second-order nonlinear optical materials composed by dimethylaminonitorostilbene (DANS) molecules inside a carbon nanotubes. A key in this strategy is utilizing of confinement of carbon nanotubes to control molecular orientation and alignment of inner DANS aggregates. In fact, the theoretical studies revealed potential energy surface of insertion of DANS molecules, and the activation energy for the insertion process. According to the current study, one can kinetically control the alignments of the DANS molecules inside a thicker tube whose diameter is larger than 1 nm, and accordingly one can construct linearly-aligned DANS aggregates, which can exhibit significant second-order nonlinear properties. The above findings provide an important step to effectively construct wavelength conversion devices derived from stilbene-derivatives inside carbon nanotubes.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究の成果は, 量子化学計算を行った結果, カーボンナノチューブの閉じ込めを利用して二次の非線形光学特性を示す分子集合体が安定に存在することを示した最初の例でる.特に, 内部のゲスト分子の移動に必要なエネルギー障壁を算出することにより, 一般的な方法で合成されるチューブにおいても内包されたジメチルアミノニトロスチルベン分子集合体を用いて二次の非線形光学材料が構築可能なことを理論的に提案しており, 学術的意義が高い. また, この成果は, 理論研究が先導してモノづくりの設計指針を得た例であり, 今後のモノづくりの効率化が期待され, 持続可能な開発目標 SDGs を達成するための貢献度は高い.
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