Sc 2 O@ Cs (126339)-C 92 : di-scandium oxide cluster encapsulated into a large fullerene cage

Abstract The geometric, electronic structure and thermodynamic stability of Sc 2 O@C 92 has been characterized by using hybrid density functional theory calculations combined with statistical thermodynamic analyses. Results indicate that the isolated pentagon rule (IPR) isomers Sc 2 O@ C s (126339)-C 92 , Sc 2 O@ C 1 (126367)-C 92 and Sc 2 O@ C 1 (126390)-C 92 are favorable. Noteworthy, it is the first time to declare that fullerene isomer C s (126339)-C 92 could be considered as the suitable cage to encapsulate metallic cluster. The electronic properties of these three isomers were performed with frontier molecular orbital (HOMO and LUMO) analyses and bond order calculations. Finally, 13 C NMR and UV-vis-NIR spectra were simulated to provide valuable information for future experiments.