Designing visible-response switches based on carbon nanotubes containing pi-conjugated molecules

2016 Fiscal Year Final Research Report

• Project/Area Number: 26790001
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Nanostructural chemistry
• Research Institution: Kyoto Institute of Technology
• Principal Investigator: Yumura Takashi 京都工芸繊維大学, 材料化学系, 准教授 (80452374)
• Project Period (FY): 2014-04-01 – 2017-03-31
• 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

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.

Free Research Field

量子化学