NONLINEAR-OPTICAL PROPERTIES OF THE SUBSTITUTED FULLERENES C(59)X(X=B,N)

Using the extended Su-Schrieffer-Heeger model and the sum-over-state method, we have calculated the third-order nonlinear polarizability gamma and its dispersion spectra for single substituted fullerenes C(59)X (X=B or N atoms). Obtained results indicate that the substitute doping increases rather heavily the gamma value, both the static and the dynamical response peak values. For C59N, the highest peak value of gamma (at 3 omega similar to 0.96 eV) is found to be about 30 times larger than that for pure C-60, which may be important for its practical use.