Designing visible-response switches based on carbon nanotubes containing pi-conjugated molecules
| Project/Area Number |
26790001
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Nanostructural chemistry
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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, 准教授 (80452374)
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2016: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Keywords | 密度汎関数法計算 / カーボンナノチューブ / パイ共役 / 分散力 / 構造機能相関性 / 光応答性 / 分子配向 / 密度汎関数法 / ナノ空間 / 非線形光学特性 / ナノチューブ / パイ共役分子 / フロンティア軌道 / 二次の非線形光学特性 / パイ共役系分子 |
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| Outline of Final Research Achievements |
Dispersion force-corrected density functional theory (DFT) calculations reveled that structures of pi-conjugated molecules inside a carbon nanotube depend on tube diameter. Here, oligothiophene and oligofuran, as well as p,p’－dimethylaminonitrostilbene (DANS) were considered as pi-conjugated molecules. We found that orientation of pi conjugated molecules determines absorption and second-order nolinear optical properties. Accordingly, such optical properties of inner pi-conjugated molecules can be modulated by diameter of tube-hosts. The DFT findings can provide a nice clue to design nanotube-based materials exhibit visible-light response.
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Report
(4 results)
Research Products
(23 results)
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[Journal Article] Combination of Solid State NMR and DFT Calculation to Elucidate the State of sodium and lithium in Hard Carbon Electrodes2016
Author(s)
Morita, R.; Gotoh, K.; Fukunishi, M.; Kubota, K.; Komaba, S.; Nishimura, N.; Yumura, T.; Deguchi, K.; Ohki, S.; Shimizu, T.; Ishida, H
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Journal Title
Journal Material Chemistry A
Volume: 4
Issue: 34
Pages: 13183-13193
DOI
Related Report
Peer Reviewed / Open Access
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