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

Abstract

Stimulated by the recent fascinating finding of all-boron fullerene B40 (Zhai et al. in Nat Chem 6:727–731, 2014), we systematically investigated the structures, stabilities and electronic properties of its endohedral derivatives M@B40 (M = Sc, Y, La) by means of density functional theory computations. The binding energies of M@B40 are closely comparable with the classical M@C 2v (9)–C82 family, suggesting the considerable possibility to experimentally achieve these endohedral borofullerenes. The paramagnetic M@B40 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 11B nuclear magnetic resonance spectra were computed to assist future experimental characterization.