Single Step Stone-Wales Transformation Linking Two Thermodynamically Stable Sc2O@C78 Isomers.

Among the very recently reported dimetallic oxide fullerenes Sc2O@C2n (n = 35-47), a representative Sc2O@C78 still lacks of further characterizations. Herein, a systematical investigation on Sc2O@C78 has been performed by density functional theory combined with statistical thermodynamic studies. Two isolated pentagon rule (IPR) satisfying isomers, Sc2O@D3h(24109)-C78 and Sc2O@C2v(24107)-C78, are disclosed to possess prominent thermodynamic stabilities at the temperature region of fullerene formation. Significantly, these two structures are related by a single Stone-Wales transformation. Moreover, bonding critical points, bond orders, and delocalization indices have been analyzed to uncover covalent interactions in both isomers. In addition, (13)C NMR spectra and UV-vis-NIR adsorptions of the two stable structures are introduced to assist experimental identification and characterization in the future.