Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes

Results of a theoretical study devoted to comparing NLO (non-linear optics) responses of derivatives of tetracene, isochrysene, and pyrene are reported. The static hyperpolarizability β, the dipole moment μ, the HOMO and LUMO orbitals, and their energy gap were calculated using the CAM-B3LYP density...

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Detalles Bibliográficos
Autores principales: Khelladi, Imane, Springborg, Michael, Rahmouni, Ali, Chadli, Redouane, Sekkal-Rahal, Majda
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9822052/
https://www.ncbi.nlm.nih.gov/pubmed/36615304
http://dx.doi.org/10.3390/molecules28010110

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