DOPANT EFFECT ON PHENALENE BANDGAP CONTROL: A HÜCKEL MOLECULAR ORBITAL PERSPECTIVE
In this study, we investigate the effects of nitrogen and boron dopants on the properties of phenalene/phenalenyl systems based on the Hückel theory by using the Hueckel Molecular Orbital software. The dopants configurations are graphitic, pyridinic, and pyrrolic. The electronic configuration of bar...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2021-11-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000901204&tlng=en |