Abstract
Configurations of three η2 models of transition-metal [60]fullerene derivatives C60M(CO)5 (M=Cr, Mo and W) have been optimized at B3LYP/LanL2DZ level. On the basis of the optimized geometrical structures, their electronic spectra and the frequency dependence of third-order nonlinear optical polarizabilities γ in different optical processes of third-harmonic generation (THG), electric-field-induced second-harmonic generation (EFISHG) and degenerate four-wave mixing (DFWM) are calculated by using TDB3LYP model based on LanL2DZ level coupled with the SOS (sum-over-state) method. The obtained results show that their electronic spectra have a red shift compared with that of [60]fullerene and different transition-metal functional groups added to C60 cage may result in different spectrum properties. For the three studied species, (η2-C60)Mo(CO)5 has the largest third-order nonlinear optical polarizability.
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