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 Sc3N@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 metal loborofullerenes. Infrared absorption spectra and B-11 nuclear magnetic resonance spectra were also computed to assist future experimental characterization.