Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)

Stimulated by the recent fascinating finding of all-boron fullerene B-40 (Zhai et al. in Nat Chem 6:727-731, 2014), we systematically investigated the structures, stabilities and electronic properties of its endohedral derivatives M@B-40 (M = Sc, Y, La) by means of density functional theory computations. The binding energies of M@B-40 are closely comparable with the classical M@C-2v(9)-C-82 family, suggesting the considerable possibility to experimentally achieve these endohedral borofullerenes. The paramagnetic M@B-40 molecules can easily form stable dimers with quenched magnetism, which could be avoided by exohedral functionalization and promise potential applications in the design of nanodevices. Furthermore, the infrared absorption spectra and B-11 nuclear magnetic resonance spectra were computed to assist future experimental characterization.