2021 Fiscal Year Final Research Report
Theoretical design of single molecule transistor using metal complexes with open-shell electronic states
| Project/Area Number |
19K05401
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Review Section |
Basic Section 32020:Functional solid state chemistry-related
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| Research Institution | Osaka University |
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Principal Investigator |
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| Project Period (FY) |
2019-04-01 – 2022-03-31
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| Keywords | １分子トランジスタ / 理論設計 / 量子化学 / 分子エレクトロニクス / 単分子電気伝導 / 分子回路 |
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| Outline of Final Research Achievements |
The purpose of this study is a theoretical design of single-molecule transistors using a metal complex having the open-shell electronic state. For the purpose, we aimed to construct a design guideline for the single-molecule transistor with metal complexes by clarifying a relationship among the molecular structure, spin (electronic) state and electrical conductivity from the viewpoint of the molecular orbitals. During three years, we showed that the one-dimensional pentanuclear nickel (II) complex changes its electrical conductivity by the spin states, suggesting a possibility of control the electrical conductivity by the external magnetic field. In addition, we have also obtained guidelines for designing magnetic interactions in dinuclear metal complexes. Furthermore, we succeeded in discovering the relationship between magnetism and spin delocalization as well as a possibility of the control by chemical stimulation.
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| Free Research Field |
量子化学・理論化学・錯体化学
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| Academic Significance and Societal Importance of the Research Achievements |
本研究分野は、現在欧米を中心に急速に進みつつあり、日本においてもその遂行が急務の課題となっている。本研究では研究期間を通じ、（i）理論的視点から種々の実在化合物の機能発現メカニズムを解明した、(ii) 得られた知見から具体的な分子設計指針や機能制御方法を提案した、(iii)実験研究者との共同研究を通じ、得られた結果を実際の合成へとフィードバックすることにより、機能性分子の実現へと貢献した、という３点において学術的な意義があったと考える。また分子デバイス分野への新たな提案を通じ波及効果を与えただろうという点で、社会的意義があったと考えられる。
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