Mechanism and molecular design of nonlinear optical properties originating in the flexibility of complex electronic systems
| Project/Area Number |
18066010
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Osaka University |
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Principal Investigator |
NAKANO Masayoshi Osaka University, 大学院・基礎工学研究科, 教授 (80252568)
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| Co-Investigator(Kenkyū-buntansha) |
KISHI Ryohei 大阪大学, 大学院・基礎工学研究科, 助教 (90452408)
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| Project Period (FY) |
2006 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥18,300,000 (Direct Cost: ¥18,300,000)
Fiscal Year 2009: ¥3,200,000 (Direct Cost: ¥3,200,000)
Fiscal Year 2008: ¥5,500,000 (Direct Cost: ¥5,500,000)
Fiscal Year 2007: ¥5,500,000 (Direct Cost: ¥5,500,000)
Fiscal Year 2006: ¥4,100,000 (Direct Cost: ¥4,100,000)
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| Keywords | 電子状態 / 量子化学 / 開殻分子 / 非線形光学 / 量子マスター方程式 / ジラジカル / スピン / 密度汎関数法 / 超分極率 / ab initio法 / グラフェン / フェナレニルラジカル / 量子ダイナミクス / 磁気的相互作用 / abinitio 法 / Ab initio法 / マスター方程式 / エキシトン |
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| Research Abstract |
We clarified the mechanism of generating nonlinear optical (NLO) phenomena of open-shell systems. The present study first elucidated a close connection between the magnetic interaction and third-order NLO properties, and then constructed novel control guidelines for NLO properties by tuning the diradical character and spin states. Several calculation methods for real open-shell molecules were proposed, and a new class of open-shell NLO molecules was designed. We also developed a quantum master equation approach based on the ab initio MO method, and succeeded in calculating dynamic NLO responses.
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Report
(6 results)
Research Products
(202 results)
