Calculations on nonlinear second-order optical susceptibility of substituted fullerenes C 59 X (X=B,N)

Abstract

The second-order nonlinear susceptibility β of substituted fullerenes C59X (X = B, N) is calculated by using the Su-Schrieffer-Heeger (SSH) model and the sumover-states (SOS) method. Obtained results indicate that the substituted doped balls C59X have larger β values than C60/N, N-dicthylaniline and pure C60. The large second-order nonlinearities of C59X stems from the large change in dipole moment accompanied by intramolecule charge transfer transitions and the relatively low-lying charge transfer excitation energies.