Comparative study of the D5h and Ih isomers of Sc3NC@C80 and Sc3N@C80

The geometrical structures and electronic properties of the D5h and Ih isomers of Sc3NC@C80 and Sc3N@C80 have been comparatively studied by means of DFT computations. Some properties have been considered, including the equilibrium structures, HOMO-LUMO energy gaps, binding energies, adiabatic electron affinity (AEA), adiabatic ionization potential (AIP), and the Raman spectra. It is found that the encaged species Sc3NC within the D5h C80 cage employs the planar structure as characterized in Ih Sc3NC@C80 (see picture). The positive binding energy and large HOMO-LUMO gap of D5h Sc3NC@C80 reveal that it is a stable molecule. Moreover, the predicted binding energy of D5h Sc3NC@C80 is even larger than that of the synthesized D5h Sc3N@C80. Hence, D5h Sc3NC@C80 should be as synthetically approachable as D5h Sc3N@C80.