All nine IPR C-82 isomers and two non-IPR C-82 isomers (C-2v(39705) and C-s(39663)) are considered to explore that which one has the more possibility of encapsulating Sc3NC cluster in the C-82 fullerene. Significantly, the favorable binding energies and large HOMO-LUMO energy gaps suggest two non-IPR Sc3NC@C-2v(39705)-C-82 and Sc3NC@C-s(39663)-C-82 should be found among the possible structures of Sc3NC@C-82. Furthermore, Raman spectra and C-13 NMR spectra have also been explored to assist future experimental characterization. (C) 2014 Elsevier B.V. All rights reserved.