NONLINEAR OPTICAL PROPERTIES OF C60 FULLERENE DERIVATIVES

The geometry optimization was performed using the PBE1PBE hybrid functional with the 6-31G(d,p) polarized basis set.
The coupled perturbed Kohn-Shan (CPKS) methodology at the PBE1PBE/6-31G(d,p) level was utilized for the calculation of the static β values of the systems investigated.
The optimization of the nonlinear response was achieved through the introduction of substituents groups at the end of the oligomers chain (Fig. 1).
The results indicate that the hybrid systems show very larger β values.
The C 60 derivatives show remarkable β values at the PBE1PBE/6-31G(d,p) level.