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

► M@C22H22 could be excellent electron acceptors for potential photonic/photovoltaic applications. ► The optical properties of M@C22H22 can be tuned broadly in the ultraviolet-visible region. ► Doping the transition metals into the C22H22 cage could tune the magnetic properties of the clusters.