Functional characterization and design of molecular gyroscopes by first-principles molecular dynamics simulations
| Project/Area Number |
22655003
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Tohoku University |
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Principal Investigator |
KONO Hirohiko 東北大学, 大学院・理学研究科, 教授 (70178226)
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| Co-Investigator(Kenkyū-buntansha) |
SETAKA Wataru 徳島文理大学, 薬学部, 准教授 (60321775)
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| Project Period (FY) |
2010 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥3,320,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥420,000)
Fiscal Year 2011: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2010: ¥1,500,000 (Direct Cost: ¥1,500,000)
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| Keywords | 分子ジャイロ結晶 / 第一原理動力学 / 配向制御 / 分子間力 / 分子機械 / 分子ジャイロスコープ / レーザー電場 / 光学材料 / X線結晶構造解析 / 第一原理電子状態計算 / 分子動力学計算 / 電子物性 / 第一原理分子動力学 / 密度汎関数緊密結合法 / ジシラベンゼン / 遷移状態 / 重水素NMR |
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| Research Abstract |
We have synthesized novel molecular gyroscopes such as those with a phenylene rotator (benzene ring)encased in three long siloxaalkane spokes. We reproduced their X. ray structures and the internal rotational dynamics theoretically by using density-functional based tight-binding methods combined with molecular dynamics.
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Report
(3 results)
Research Products
(52 results)
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[Journal Article] Nanosecond Simulations of the Dynamics of C60 Excited by Intense Near-IR Laser Pulses : Impulsive Raman excitation, Rearrangement, and Fragmentation2012
Author(s)
N. Niitsu, M. Kikuchi, H. Ikeda, K. Yamazaki, M. Kanno, H. Kono, K. Mitsuke, M. Toda, K. Nakai
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Journal Title
J. Chem. Phys
Volume: 136
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Peer Reviewed
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[Book] Simulation of nuclear dynamics of C_60 : From vibrational excitation by near-IR femtosecond laser pulses to subsequent nanosecond rearrangement and fragmentation, Progress in Theoretical Chemistry and Physics (the Proceedings of QSCP-XVI)2012
Author(s)
N. Niitsu, M. Kikuchi, H. Ikeda, K. Yamazaki, M. Kanno, H. Kono, K. Mitsuke, M. Toda, K. Nakai, and S. Irle
Publisher
Springer(in press)
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