Endohedral metallofullerene Sc3NC@C82: A theoretical prediction

All nine IPR C82 isomers and two non-IPR C82 isomers (C2v(39705) and Cs(39663)) are considered to explore that which one has the more possibility of encapsulating Sc3NC cluster in the C82 fullerene. Significantly, the favorable binding energies and large HOMO-LUMO energy gaps suggest two non-IPR Sc3NC@C2v(39705)C82 and Sc3NC@Cs(39663)C82 should be found among the possible structures of Sc3NC@C82. Furthermore, Raman spectra and 13C NMR spectra have also been explored to assist future experimental characterization.