Theoretical investigaiton for the generation of the properties by the control of spin and geometry of a small number atom containing cluster materials
| Project/Area Number |
23350064
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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 |
Functional materials chemistry
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| Research Institution | Osaka University |
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Principal Investigator |
OKUMURA Mitsutaka 大阪大学, 理学(系)研究科(研究院), 教授 (40356712)
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| Co-Investigator(Kenkyū-buntansha) |
KAWAKAMI Takashi 大阪大学, 大学院・理学研究科, 助教 (30321748)
KITAGAWA Yasutaka 大阪大学, 大学院・理学研究科, 助教 (60362612)
YAMANAKA Syuusuke 大阪大学, 大学院・理学研究科, 助教 (10324865)
NAGAO Hidemi 金沢大学, 大学院・自然科学研究科, 助教 (30291892)
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| Project Period (FY) |
2011-11-18 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
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| Keywords | 擬縮重多電子系 / コロイド・超微粒子 / 金属錯体 / 磁性 / 伝導性 / 光物性 / 量子化学計算 / ナノ材料 / 理論計算 / サブナノクラスター / 光特性 / 磁気特性 / 化学反応性 |
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| Research Abstract |
Sub nano and nano scale molecules and cluster containing complexes were investigated theoretically in order to examine the origin of the unique properties, such as magnetism related to ZFS, catalysis, conductivity and optical property. A small number of metal atom. Consequently,we found the following theoretical fruits, such as the importance of the charge polarization in mixed precious metal clusters in catalysis, the reproduction of the optical properties and the working hypothesis of the generation of the highly efficient optical property for the cluster containing complexes and the importance of the less bulky substituent for the conductive organic materials.
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Report
(4 results)
Research Products
(57 results)
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[Journal Article] Structure and reactivity of the mixed-alence CaMn_4O_5(H_2O)_4 and CaMn_4O_4(OH)(H_2O)_4 clusters at oxygen evolution complex of photosystem II.Hybrid DFT (UB3LYP and UBHANDHLYP) calculations2012
Author(s)
T.Saito, S.Yamanaka, K.Kanda, H.Isobe, Y.Takano, Y.Shigeta, Y.Umena, K.Kawakami, J.-R.Shen, N.Kamiya, M.Okumura, M.Shoji, Y.Yoshioka, K.Yamaguchi
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Journal Title
International Journal of Quantum Chemistry
Volume: 112
Issue: 1
Pages: 321-343
DOI
Related Report
Peer Reviewed
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