Structural and electronic properties of S-doped fullerene C58: where is the S atom situated?

Structural and electronic properties of S-doped fullerene C58 were calculated systematically via Hartree-Fock self-consistent field (SCF) and density functional B3LYP levels of theory with 6-31G(d) basis set. The most stable C58S represents an open cage structure with a nine-member ring orifice, which provides a large hole for large atoms or small molecules to pass through into the cage. The most stable endohedral S@C58 has the S atom seated near the center of the C58 cage. The calculated highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of the isomers lie in the range of 1.42-2.50 eV. The electron affinity and the ionization potential were also presented as an indicator of the kinetic stability. Our results may aid in the design of experimental methods for controlling the nature of fullerene cages (for example, doping, opening, and reclosing them).