2019 Fiscal Year Annual Research Report
2D Magnetism Based Upon Asymmetric Coordination Complexes - Screening via First-Principles Structure Prediction
Publicly Offered Research
| Project Area | Coordination Asymmetry: Design of Asymmetric Coordination Sphere and Anisotropic Assembly for the Creation of Functional Molecules |
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| Project/Area Number |
19H04574
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2019-04-01 – 2021-03-31
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| Keywords | 分子薄膜 / 材料探索・バーチャルスクリーニング / 第一原理計算 / 二次元磁気性 / 非対称金属錯体 / ベイズ機械学習 |
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| Outline of Annual Research Achievements |
This project aims at a computational method to simulate metal complex self-assembly on metal substrates. Such simulations will allow us to study 2D magnetic ordering in molecular layers.
This computational method requires three components: (1) an inter-molecular interaction potential, (2) a molecule-substrate interaction potential, and (3) a method for optimising the monolayer structure using these potentials.
For (1), we constructed a large database of metal complex interactions from first-principles calculations and built an interaction potential using Bayesian machine learning. The accuracy of this method is reasonable, but must be improved for making real predictions. Data for (2) has been collected, but the potential remains in-progress. For (3), a Monte Carlo algorithm has been created
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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
The research plan is proceeding as scheduled.
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| Strategy for Future Research Activity |
First half of FY2020:
(1) We aim to improve the accuracy of the inter-molecular interaction potential by improving how the training data are encoded in the machine learning algorithm. (2) We will also aim for an accurate surface-molecule interaction potential by judicious encoding of the training data.
Second half of FY2020:
We will perform self-assembly simulations using the improved potentials and the Monte Carlo algorithm, first for the case of symmetric metal complexes, and then for the case of asymmetric metal complexes. Whenever possible, literature data will be used to confirm the accuracy. After such predictions are made, we will perform first-principles calculations to determine the magnetic ordering in the monolayer, and predict ways in which magnetic ordering might be controlled.
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