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 |