Abstract
Density functional study is performed on the stabilities, aromaticity, infrared spectra, and optical properties of exohedral fullerene derivatives C76X18(X = H, F, Cl, and Br). The bond dissociation energy and energy gap between HOMO and LUMO of C76H18 are larger than those of the isolated C76F18 and C76Cl18, indicating the possibility for synthesising C76H18 from the viewpoint of thermodynamics and kinetics. C76X18(X = H, F, Cl, and Br) show strong aromaticity, suggesting their stabilities are correlative with the conjugation. The tensors of static linear polarisabilities, mean static linear polarisabilities, polarisability anisotropy, and first-order hyperpolarisabilities of C76X18(X = F, Cl, and Br) increase as X goes from F to Br. We rationalise the nonlinear properties by studying the low-energy optical absorption band obtained by employing time-dependent density functional theory.
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