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

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...

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Bibliographic Details
Main Authors: Menon, Angiras, Dreyer, Jochen A. H., Martin, Jacob W., Akroyd, Jethro, Robertson, John, Kraft, Markus
Other Authors: School of Chemical and Biomedical Engineering
Format: Journal Article
Language:English
Published: 2021
Subjects:
Engineering::Chemical engineering
Polycyclic Aromatic Hydrocarbons
Energy Gap
Online Access:https://hdl.handle.net/10356/152290

Internet

https://hdl.handle.net/10356/152290

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