Comparative study of the D5h and Ih isomers of Sc3NC@C80 and Sc3N@C80

• Published in: Computational and theoretical chemistry Vol. 1014; pp. 56 - 59
• Main Authors: Gao, Yuguo, Zhang, Fuwei, Meng, Qingya, Sun, Xiaoping, Wang, Donglai
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15-06-2013
• Subjects: D5h Sc3NC@C80; Endohedral fullerene; Stability; D5h Sc3NC@C80; Endohedral fullerene; Stability
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2013.03.026

The geometrical structures and electronic properties of the D5h and Ih isomers of Sc3NC@C80 and Sc3N@C80 have been comparatively studied by means of DFT computations. Some properties have been considered, including the equilibrium structures, HOMO–LUMO energy gaps, binding energies, adiabatic electron affinity (AEA), adiabatic ionization potential (AIP), and the Raman spectra. It is found that the encaged species Sc3NC within the D5h C80 cage employs the planar structure as characterized in Ih Sc3NC@C80 (see picture). The positive binding energy and large HOMO–LUMO gap of D5h Sc3NC@C80 reveal that it is a stable molecule. Moreover, the predicted binding energy of D5h Sc3NC@C80 is even larger than that of the synthesized D5h Sc3N@C80. Hence, D5h Sc3NC@C80 should be as synthetically approachable as D5h Sc3N@C80.
•The D5h and Ih isomers of Sc3NC@C80 and Sc3N@C80 have been comparatively studied based on DFT calculations.•The encapsulated Sc3NC cluster within the D5h C80 cage adopts a planar structure as characterized in Ih Sc3NC@C80.•The adiabatic electron affinity, adiabatic ionization potential and Raman spectra are calculated.•D5h Sc3NC@C80 should be as synthetically approachable as D5h Sc3N@C80.
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 D5h 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 Ih Sc3NC@C80, D5h and Ih 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 D5h C80 cage, similar to the case of Ih Sc3NC@C80. D5h Sc3NC@C80 is 18.95kcal/mol higher in energy than Ih Sc3NC@C80, agreeing well with the relative energies of Sc3N@C80. D5h Sc3NC@C80 has a large HOMO–LUMO gap of 1.77eV. More importantly, the predicted binding energy (253.0kcal/mol) of D5h Sc3NC@C80 is even larger than that (247.4kcal/mol) of the synthesized D5h 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.