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

Abstract Geometric structures, electronic properties, hydrogen storage, optical absorption spectra, and magnetic properties of the nonclassical fullerenes M@C 22 H 22 (M Sc Ni) have been systematically studied using the density functional theory. The energy gap (5.77 eV) of the most stable C 22 H 22 isomer has been multiplied up almost eight times compared with that of the pristine C 22 cage (0.68 eV). The M@C 22 H 22 (M Sc Ni) cages with one four-membered ring are calculated the most stable. The new nanomaterials based on M@C 22 H 22 could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of the increased VIP compared with that of C 22 H 22 . The optical properties of M@C 22 H 22 can be tuned broadly in the ultraviolet–visible region. This is important for optoelectronic applications. Doping the transition metal atoms into the C 22 H 22 cage can tune the magnetic properties.