Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes
Imane Khelladi,
Michael Springborg,
Ali Rahmouni,
Redouane Chadli,
Majda Sekkal-Rahal
Affiliations
Imane Khelladi
Laboratoire de Chimie Théorique de Bio- et Nanosystemes, Faculty of Exact Sciences, University Djillali Liabes of Sidi Bel-Abbes, B.P. 89, Sidi Bel Abbes 22000, Algeria
Michael Springborg
Laboratory of Theoretical Chemistry, Department of Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles 61, 5000 Namur, Belgium
Ali Rahmouni
Modeling and Computational Methods Laboratory, University of Saida, B.P. 148, Cité En-Nasr, Route de Mascara, 2002, Saida 20000, Algeria
Redouane Chadli
Laboratoire de Chimie Théorique de Bio- et Nanosystemes, Faculty of Exact Sciences, University Djillali Liabes of Sidi Bel-Abbes, B.P. 89, Sidi Bel Abbes 22000, Algeria
Majda Sekkal-Rahal
Laboratoire de Chimie Théorique de Bio- et Nanosystemes, Faculty of Exact Sciences, University Djillali Liabes of Sidi Bel-Abbes, B.P. 89, Sidi Bel Abbes 22000, Algeria
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 functional combined with the cc-pVDZ basis set. The para-disubstituted NO2-tetracene-N(CH3)2 has the highest NLO response, which is related to a large intramolecular charge transfer. Adding vinyl groups to the para-disubstituted NO2-tetracene-N(CH3)2 results in an increase in the NLO responses. We further investigated the effect of the intercalation of various push–pull molecules inside an armchair single-walled carbon nanotube. The intercalation leads to increased NLO responses, something that depends critically on the position of the guest molecule and/or on functionalization of the nanotube by donor and attractor groups.
