Nonclassical fullerene C22H22 doped with transition metal atoms (ScNi): Density functional calculations

Geometric structures, electronic properties, hydrogen storage, optical absorption spectra, and magnetic properties of the nonclassical fullerenes M@C22H22 (MScNi) have been systematically studied using the density functional theory. The energy gap (5.77 eV) of the most stable C22H22 isomer has been multiplied up almost eight times compared with that of the pristine C22 cage (0.68 eV). The M@C22H22 (MScNi) cages with one four-membered ring are calculated the most stable. The new nanomaterials based on M@C22H22 could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of the increased VIP compared with that of C22H22. The optical properties of M@C22H22 can be tuned broadly in the ultraviolet–visible region. This is important for optoelectronic applications. Doping the transition metal atoms into the C22H22 cage can tune the magnetic properties.