Abstract
Using density functional theory and the semiempirical ZINDO method, we have investigated the equilibrium geometries, electronic spectra, and the second and third hyperpolarizabilities of C 74 and the metallofullerene Ca@C 74. Theory predicts that Ca@C 74 has greater stability than C 74 and that the UV–Vis spectrum of Ca@C 74 shifts to the blue. Both species possess relatively large β μ values and thus are promising as nonlinear optical materials.
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