Density functional study on the electronic properties, polarizabilities, NICS values, and absorption spectra of fluorinated fullerene derivative C60F17CF3

Abstract

Electronic structures, polarizabilities, NICS values, and absorption spectra of the fluorinated fullerene derivative C60F17CF3 have been systematically studied by density functional theory. The large Eg (2.39eV) between HOMO and LUMO and the strong aromatic character (with NICS −7.25ppm) of C60F17CF3 indicate it posses high stability. Further investigations show that C60F17CF3 could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of its large VIP (8.78eV). The density of states and frontier molecular orbitals are also calculated, which present that HOMOs and LUMOs are mainly distributed in the tortoise shell subunit of C60F17CF3, and the influence from F and CF3 is secondary. Our calculations shows that the absorption spectra of C60F17CF3 structure is distorted by the F and CF3 addition and the optical gaps of C60F17CF3 is red shifted relative to that of C60. The attached F and CF3 in C60F17CF3 greatly change the cage and disrupt aromatic rings, which lead to stronger aromatic character of itself than that of C60. In addition, the static linear polarizability α and first-order hyperpolarizability β0 for C60F17CF3 are significantly larger than those of C60 because of its lower symmetric structures and high delocalization of p electrons.