2016 Fiscal Year Final Research Report
Theoretical design of molecular devices using metal complexes and theoretical prediction of their properties by quantum chemical calculations
| Project/Area Number |
26410093
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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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| Research Field |
Functional solid state chemistry
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| Research Institution | Osaka University |
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Principal Investigator |
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| Research Collaborator |
ASAOKA Mizuki
MIYAGI Koji
TERAMOTO Rena
NATORI Yoshiki
NAKANO Masayoshi
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Keywords | 分子素子設計 / 遷移金属錯体 / 量子化学 / 物性予測 |
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| Outline of Final Research Achievements |
In this project, we carried out theoretical simulation studies for the molecular design of functional materials and the prediction of those molecules based on quantum chemical calculation, especially for transition metal complexes. As a result, (1) we have established general simulation approach based on quantum chemistry to handle molecular structures, electronic structures and physical properties including metal surfaces and electrodes. (2) We have also proposed design guidelines for the objective functions, and have predicted their physical properties based on quantum chemical calculation.
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| Free Research Field |
量子化学
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