2015 Fiscal Year Annual Research Report
Charge transport inside of organic crystals and lithium-containing metal oxides
| Project/Area Number |
26800220
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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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| Keywords | Organic semiconductors / Metal oxides / Lithium ion batteries / Bayesian networks / Cheeger constant / Information reduction |
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| Outline of Annual Research Achievements |
1. Organic Semiconductors. We performed a first principles simulation of the FCC C60 crystal and analyzed the result with a statistical technique called ‘Bayesian networks’. We identified an interesting pathway for charge transfer between C60 molecules: a vibrational mode of one molecule (B) couples to the HOMO of the other molecule (A). Then, a vibrational mode from (A) couples to the LUMO of (B). This demonstrates how electron transfer can be facilitated by coupling of vibrational modes between molecules. After confirming these results, we will prepare a paper on this topic.
2. Lithium-containing metal oxides. By analyzing simulations of Li ion diffusion in LiCoO2, we tried to identify the pathways taken by the lithium ions as the system crosses the entropy barrier to diffusion. This involves estimating the so-called Cheeger constant for the configuration space of the model. Due to the extremely large size of the configuration space, we are developing an information reduction technique to facilitate this analysis. We expect good results within the next 3 months.
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