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

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...

תיאור מלא

מידע ביבליוגרפי
Main Authors: Menon, Angiras, Dreyer, Jochen A. H., Martin, Jacob W., Akroyd, Jethro, Robertson, John, Kraft, Markus
מחברים אחרים: School of Chemical and Biomedical Engineering
פורמט: Journal Article
שפה:English
יצא לאור: 2021
נושאים:
גישה מקוונת:https://hdl.handle.net/10356/152290