Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons

• Main Authors: Menon, Angiras, Dreyer, Jochen A. H., Martin, Jacob W., Akroyd, Jethro, Robertson, John, Kraft, Markus
• 其他作者: School of Chemical and Biomedical Engineering
• 格式: Article
• 語言: English
• 出版: 2021
• 主題: Engineering::Chemical engineering; Polycyclic Aromatic Hydrocarbons; Energy Gap
• 在線閱讀: https://hdl.handle.net/10356/152290
• 機構: Nanyang Technological University

n this work, the optical band gaps of polycyclic aromatic hydrocarbons (PAHs) crosslinked via an aliphatic bond, curved via pentagon integration and with radical character were computed using density functional theory. A variety of different functionals were benchmarked against optical band gaps (OB...