| Project/Area Number |
26800220
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Biological physics/Chemical physics/Soft matter physics
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| Research Institution | Tohoku University |
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Principal Investigator |
Packwood Daniel 東北大学, 原子分子材料科学高等研究機構, 助教 (40640884)
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2014: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
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| Keywords | Organic semiconductors / Metal oxides / Lithium ion batteries / Bayesian networks / Cheeger constant / Information reduction / Charge transport / Organic crystal / Organic semiconductor / Lithium ion battery / Stochastic model / Random walk |
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| Outline of Final Research Achievements |
[Part 1] Electrons in organic crystals become less mobile with temperature (A) and are highly localized (B). A stochastic model showed that charge transport in organic crystals depends upon correlated intermolecular vibrations. The weakening of this correlation with temperature explains (A). The localization of correlated vibrations explains (B). [Part 2] We analysed MD simulations of C60 crystals using Bayesian statistics and discovered a new mechanism for electronic coupling between C60 molecules. Here, the HOMO of one C60 molecule is modulated by its vibrations and the vibrations of a neighboring C60 molecule. The HOMO then excites more vibrations within the molecules, which then modulates the LUMO energy of the neighboring molecule. [3] We analysed Li+ ion diffusion in LiCoO2 by studying random walks on a hexagonal lattice. We found that an entropy barrier to Li+ diffusion which arises from simultaneous, localized Li+ motion in different parts of the crystal lattice.
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