Real-time and real-space simulation of photoinduced functionality in nanoscale molecular solids

2022 Fiscal Year Final Research Report

• Project/Area Number: 18K05022
• 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: Tohoku University
• Principal Investigator: KANNO Manabu 東北大学, 理学研究科, 助教 (30598090)
• Project Period (FY): 2018-04-01 – 2023-03-31
• Keywords: 理論化学 / 光化学 / 分子マシン / ナノカーボン

Outline of Final Research Achievements

This study aimed to provide methods for elucidating the mechanism of molecular motions and chemical reactions in nanosystems with numerous degrees of freedom. First, we developed a fast and robust nonadiabatic molecular dynamics method. The method was validated by applying it to a small-molecule reaction, specifically the visible photodissociation of a carbon dioxide dimer cation. We then utilized it to investigate the photoisomerization of a nano-sized artificial molecular motor and discovered a rapid photoisomerization pathway that occurs on a picosecond time scale. Additionally, we proposed a novel principle of imaging nanosystems with X-ray free electron lasers.

Free Research Field

化学

Academic Significance and Societal Importance of the Research Achievements

新規な動的機能を発現する分子の創製およびその制御はナノテクノロジーの中心的課題であり, 人工分子マシンやフラーレンは機能性ナノ分子の代表例と言える. 特に, 分子マシンの一種である分子モーターは実用化に向けた発展が望まれているが, 既存の分子モーターは光異性化の量子収率（光のエネルギーを内部回転に変換する効率）が低い. 本研究の成果は分子モーターの詳細な異性化反応機構を明らかにし, 高収率かつ高速回転可能な分子モーターの設計に寄与するものである.