Energy gap and aromatic molecular rings
The manuscript combines rational density functional theory simulations and experimental data to investigate the electrical properties of eight polycyclic aromatic hydrocarbons (PAHs). The optimized geometries reveal a preference for one-row, two-row and three-row ring distributions. Band structure p...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
The Royal Society
2024-04-01
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| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/10.1098/rsos.231533 |