Quantum design for novel optical functional materials composed of open-shell molecules

2023 Fiscal Year Final Research Report

• Project/Area Number: 21K04995
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• Research Institution: Osaka University
• Principal Investigator: Kishi Ryohei 大阪大学, 大学院基礎工学研究科, 准教授 (90452408)
• Project Period (FY): 2021-04-01 – 2024-03-31
• Keywords: 開殻分子 / 分子集合系 / 電子状態 / 光応答物性 / モデルハミルトニアン

Outline of Final Research Achievements

The aim of this study is to establish quantum design guidelines for novel optical macromaterials composed of open-shell molecules, and to develop theoretical, computational and analytical methods to deal with them. The electronic states of molecular assemblies are expressed in terms of physical parameters related to the constituent molecular species, and the dominant factors of intramolecular structural/intermolecular interactions that control the electronic states and optical response properties at the assembly level are clarified by utilizing the model Hamiltonian approach. Then, the design guidelines for π-stacking assembly systems of open-shell molecules are investigated. It is found that the orbital expansion effect of each molecule is important for controlling the charge distribution in the π-stacking assembly system, and the diradical character of the subsystem is important for controlling the HOMO-LUMO gap, which are useful for the design of novel functional macromaterials.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

本研究の成果は、有機分子の集合系に基づく光応答や電子物性の制御や、これらを可能とする新奇分子材料の設計指針の構築において重要な基礎的知見を与えると期待される。また、構築した計算・解析手法は汎用性があり、有機分子やその集合系以外の電子状態や機能性の検討に適用可能である。これらを総合することで、軽量で加工が容易で原料が安価な分子材料に基づく高度な情報処理デバイス材料の基盤材料設計に寄与すると期待される。