Nonlinear optical properties of the substitutional fullerene C77X (X = B, N atoms)

Using the extened 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 substitutional fullerenes C77X(X = B or N ato ms). The results indicate: (1) compared with C-78, each of the static value s of gamma through the substitutional doping increases to some extent (3-40 times);(2) the dynamic nonliear optical reponse of C77X not, only depends on doping atoms, but also depends on the substituted isomers and doped site s.