Insight into the thermodynamically preferred V 3 N@ I h (31924)-C 80 and acknowledged V x Sc 3-x N@ I h (31924)-C 80 (x=0, 1 and 2)

Very recently, the endohedral clusterfullerenes VxSc3-xN@C80 (x = 1 and 2) have been successfully prepared. Herein, the novel entire family of VxSc3-xN@C80 (x = 0, 1, 2 and 3) were systematically investigated via density functional theory combined with statistical thermodynamics methods. The isomer of Ih(31924)-C80 was unambiguously proved as the most suitable hollow cage to entrap the clusters VxSc3-xN (x = 0, 1, 2 and 3) at the range of endohedral fullerenes form-temperature through statistical thermodynamics analysis considering the influence of entropy-enthalpy. Both the interaction between cluster, VxSc3-xN (x = 0, 1, 2 and 3), and empty cage Ih(31924)-C80 and electronic properties of VxSc3-xN@Ih(31924)-C80 (x = 0, 1, 2 and 3) were explored. IR and Raman spectra of VxSc3-xN@Ih(31924)-C80 (x = 0, 1, 2 and 3) were simulated to distinguish the different structure of these isomers. The Raman absorption spectra of the vibration of inner moieties showed a similar strength interactions between each inner moiety and Ih(31924)-C80. The possibility of existence for V3N@Ih(31924)-C80 is strongly supported by thermodynamic and chemical stability. It is believed that this work will provide valuable information to further explorations of VxSc3-xN@Ih(31924)-C80 (x = 0, 1, 2 and 3) in experiments and applications.