2011 Fiscal Year Final Research Report
Evaluation and Survey of Electron Transport through Organic Molecules for Molecular Devices
| Project/Area Number |
21310068
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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 |
Nanomaterials/Nanobioscience
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| Research Institution | Tohoku University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
KAWAZOE Yoshiyuki 東北大学, 金属材料研究所, 教授 (30091672)
BELOSLUDOV Rodion 東北大学, 金属材料研究所, 准教授 (10396517)
NISHIMATSU Takeshi 東北大学, 金属材料研究所, 助授 (70323095)
SAHARA Ryoji 東北大学, 金属材料研究所, 助授 (30323075)
GORJIZADEH Narjes 東北大学, 金属材料研究所, COEフェロー (90466574)
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| Project Period (FY) |
2009 – 2011
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| Keywords | 第一原理計算 / 非平衡グリーン関数法 / 遺伝的アルゴズム / 量子コダクタンス / 分子デバイス / 分子架橋系 / 分子狭窄系 / 単一分子素子 |
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| Research Abstract |
This research project has covered a wide range of nanoscale materials, which have potential application in molecular electronics, such as graphene nanoribbons, nitrogen-doped capped carbon nanotubes, adamantane tripod linkage, and so on. In this report, we will present the transport properties of nanowires using the nonequilibrium Green's function approach and the density functional theory (DFT)of electronic structures using local orbital basis sets. Namely, we have investigated a relationship of the energy levels of delocalized frontier orbitals and Fermi level of metal electrodes and estimated the electronic transport properties through atomic and molecular wires.
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