Comparative study of the D_5h and I_h isomers of Sc₃NC@C₈₀ and Sc₃N@C₈₀

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• 作者：Yuguo Gao ; Fuwei Zhang ; Qingya Meng ; Xiaoping Sun ; Donglai Wang ; ^{donglaiwang@163.com}
• 关键词：Endohedral fullerene ; D5h Sc3NC@C80 ; Stability
• 刊名：Computational and Theoretical Chemistry
• 出版年：2013
• 出版时间：15 June, 2013
• 年：2013
• 卷：1014
• 期：Complete
• 页码：56-59
• 全文大小：838 K

文摘

Stimulated by recent preparation and characterization of two new endohedral cluster fullerenes Sc₃NC@C₈₀ and Sc₃NC@C₇₈, we have performed systematic density functional studies on the geometrical structures and electronic properties of the D_5h isomer of Sc₃NC@C₈₀ at the B3LYP/6-31G^* level. For the sake of comparison, the geometrical structures and electronic properties of the experimentally available I_h Sc₃NC@C₈₀, D_5h and I_h Sc₃N@C₈₀ have also been investigated at the same level of theory. The results show that the encapsulated Sc₃NC cluster adopts a planar structure inside the D_5h C₈₀ cage, similar to the case of I_h Sc₃NC@C₈₀. D_5h Sc₃NC@C₈₀ is 18.95 kcal/mol higher in energy than I_h Sc₃NC@C₈₀, agreeing well with the relative energies of Sc₃N@C₈₀. D_5h Sc₃NC@C₈₀ has a large HOMO-LUMO gap of 1.77 eV. More importantly, the predicted binding energy (253.0 kcal/mol) of D_5h Sc₃NC@C₈₀ is even larger than that (247.4 kcal/mol) of the synthesized D_5h Sc₃N@C₈₀, suggesting a considerable possibility for experimental realization. The Raman spectrometry of this a new endofullerene has been explored to assist future experimental characterization.