Publicly Offered Research
Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
本研究では、非対称金属錯体の自己組織化で形成した単一層を対象とし、第一原理から単一層の構造を予測できる手法の開発を目指す。また、コードによるバーチャルスクリーニングを行い、長距離磁気秩序を示す単一層を形成できる金属錯体を探索する。この探索を行うために、不対電子間の相互作用(強磁性相互作用、反強磁性相互作用)が電子間距離に依存することを活かす。具体的に、金属錯体の非対称性による単一層中の不対電子間距離に変異を導入し、新たなスピン配置を引き起こす。そして、非対称性を維持しながら金属錯体間相互作用を最適化して、長距離の強磁性・反強磁性を同時に示す単一層を形成できる金属錯体を絞り込む。
We created a new simulation method for self-assembly of asymmetric metal complexes on metallic surfaces, and used it to predict two-dimensional molecular assemblies with novel magnetic properties. During the research period, we created a new algorithm called Evolution Under Fire (EUF) which can optimize the configuration of metal complex molecules adsorbed to a surface. It was confirmed that EUF is about 10 - 20 % more successful than ordinary genetic algorithms for predicting self-assembled structures. With EUF, we succeed to predict the assembly of symmetric phthalocyanine complexes on Cu(111) surfaces and confirmed the ferromagnetic coupling property within the assembly. Simulations for asymmetric complexes will be completed within the next few months.
令和2年度が最終年度であるため、記入しない。
All 2020 2019 Other
All Journal Article (3 results) (of which Int'l Joint Research: 2 results, Peer Reviewed: 2 results) Presentation (2 results) (of which Invited: 2 results) Remarks (1 results)
Journal of Physics Condensed Matter
Volume: 32 Issue: 27 Pages: 275701-275701
10.1088/1361-648x/ab7d65
ACS Applied Energy Materials
Volume: 3 Issue: 12 Pages: 12460-12467
10.1021/acsaem.0c02427
Bulletin of the Japan Society for Coordination Chemistry
Volume: 74 Pages: 62-62
http://www.packwood.icems.kyoto-u.ac.jp/
