1. Insight into the thermodynamically preferred V3N@I(31924)-C80 and acknowledged VxSc3-xN@I(31924)-C80 (x=0, 1 and 2)
- Author
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Xiang Zhao, Pei Zhao, Rui-Sheng Zhao, Kun Yuan, Mengyang Li, and Yaoxiao Zhao
- Subjects
Work (thermodynamics) ,Materials science ,Absorption spectroscopy ,010405 organic chemistry ,General Chemistry ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,symbols.namesake ,Crystallography ,symbols ,Cluster (physics) ,Endohedral fullerene ,Moiety ,General Materials Science ,Chemical stability ,Density functional theory ,Raman spectroscopy - Abstract
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.
- Published
- 2018