Eur. Phys. J. D (2014) 68: 19
https://doi.org/10.1140/epjd/e2013-40220-5

Regular Article

Stabilities, aromaticity, infrared spectra, and optical properties of exohedral fullerene derivatives C₇₆X₁₈(X = H, F, Cl, and Br)

College of Science, Hohai University, Nanjing, Jiangsu 210098, P.R. China

^a e-mail: tcmnj@163.com

Received: 10 April 2013
Received in final form: 16 July 2013
Published online: 4 February 2014

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.