Search

Using density functional theory and the semiempirical ZINDO method, we have investigated the equilibrium geometries, electronic spectra, and the second and third hyperpolarizabilities of C74 and the metallofullerene Ca@C74. Theory predicts that Ca@C74 has greater stability than C74 and that the UV–Vis spectrum of Ca@C74 shifts to the blue. Both species possess relatively large βμ values and thus are promising as nonlinear optical materials. [Copyright &y& Elsevier]