2012 Fiscal Year Final Research Report
Design and development of a new functional molecular device by means of a state-of-the-art computat i ona l technique
| Project/Area Number |
21340115
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Atomic/Molecular/Quantum electronics
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| Research Institution | Yokohama National University |
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Principal Investigator |
OHNO KAORU 横浜国立大学, 大学院・工学研究院, 教授 (40185343)
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| Co-Investigator(Kenkyū-buntansha) |
RAEBIGER Hannes 横浜国立大学, 大学院・工学研究院, 助教 (20531403)
NOGUCHI Yoshifumi 東京大学, 物性研究所, 助教 (60450293)
ISHII Soh 横浜国立大学, 大学院・工学研究院, 特別研究教員 (90377094)
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| Project Period (FY) |
2009 – 2012
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| Keywords | 原子 / 分子 / 分子素子 |
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| Research Abstract |
By means of a TDDFT dynamics simulation, we have clarified that a molecular heterojunction of aπ一conjugated dendrimer, composed of oligo-phenylenevinylene antenna and Zn-phthalocyanine core, and a C_60 molecule exhibits light-harvesting charge separation behavior. We have also studied the relationship between geometrical and electronic structures of 1D peanut-shaped fullerene polymers, shown the spontaneous encapsulation of linear molecules into carbon nanotubes, and performed simulations of chemical reactions and calculations of photoabsorption spectra.
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