LAUSR

Abstract Recently, the all-boron fullerene B40 is experimentally observed and theoretically confirmed. As the second single-element fullerene after C60, further study about this novel fascinating fullerene is thus quite desirable. In this work, the structures, stability and magnetic properties of the Co-doped B40-based metallofullerenes were systematically studied. The results reveal different stable configurations of the endohedral Co@B40 and exohedral Co-B40 metallofullerenes depending on the doped sites of the Co atom. The spin-polarized calculations indicate that all the Co-doped metallofullerenes have an interesting characteristic of the magnetic properties: the magnetic moments having binary alternative between 2.98 μB and 1.00μB, corresponding to the Co atom resident inside the center of the unwoven double rings and inside the center of multiple-membered holes, respectively. This interesting finding of the binary magnetic moments implies that the Co-encapsulated B40-based metallofullerenes may be a promising candidate for the single molecular spin electronic devices.