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...
Main Authors: | , , , , , |
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מחברים אחרים: | |
פורמט: | Journal Article |
שפה: | English |
יצא לאור: |
2021
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נושאים: | |
גישה מקוונת: | https://hdl.handle.net/10356/152290 |