Geometric and Electronic Properties of Highly Fluorinated Fullerene C₇₄F₃₈

Geometric and electronic properties of highly fluorinated fullerene C₇₄F₃₈ have been studied using the density functional theory at BLYP level with the double numerical atomic orbital basis sets with polarization functions (DNP). The optimized geometry of C₇₄F₃₈, quite different from that of C₇₄, turns into a pronounced hexahedron shape because the six stabilizing isolated benzenoid rings tend to be as far apart as possible. The HOMO--LUMO energy gap and the binding energy of C₇₄F₃₈ indicate that C₇₄F₃₈ is not only kinetically but also dynamically stable. The shorter F--C bond lengths together with the analysis of the density of states and the Mulliken populations indicate that the F--C bonds in C₇₄F₃₈ have both covalent and ionic characters. The Mulliken populations show that the fluorine atoms obtain about 10 electrons from the C₇₄cage.