Endohedral metalloborofullerenes La2@B80 and Sc3N@B80: a density functional theory prediction.

The geometries, electronic and spectroscopic properties of two representative endohedral derivatives of B(80) fullerene, namely, La(2)@B(80) and Sc(3)N@B(80), and the possibility for their production were investigated by means of density functional computations. The very favorable binding energies suggest a considerable possibility to experimentally realize these novel endohedral metalloborofullerenes. Infrared absorption spectra and (11)B nuclear magnetic resonance spectra were also computed to assist future experimental characterization.