Structure and stability of endohedral fullerene Sc3N@C80: A Raman, infrared, and theoretical analysis

Structure and stability of endohedral fullerene Sc3N@C80 were studied by temperature-dependent Raman and infrared spectroscopy as well as by quantum-chemical [density-functional-based tight-binding] calculations. The material showed a remarkable thermal stability up to 650 K. By both theory and expe...

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Bibliographic Details
Published in:The Journal of chemical physics 2001-10, Vol.115 (14), p.6596-6605
Main Authors: Krause, M., Kuzmany, H., Georgi, P., Dunsch, L., Vietze, K., Seifert, G.
Format: Article
Language:English
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Summary:Structure and stability of endohedral fullerene Sc3N@C80 were studied by temperature-dependent Raman and infrared spectroscopy as well as by quantum-chemical [density-functional-based tight-binding] calculations. The material showed a remarkable thermal stability up to 650 K. By both theory and experiment, translational and rotational Sc3N modes were found. These modes give a direct evidence for the formation of a Sc3N–C80 bond which induces a significant reduction of the ideal Ih–C80 symmetry. From their splitting pattern a crystal structure with more than one molecule in the unit cell is proposed. According to our results: (i) a significant charge transfer from the Sc3N cluster to the C80 cage; (ii) the strength of three Sc–N bonds; (iii) the chemical bond between triscandium nitride cluster and C80 cage; and (iv) a large HOMO–LUMO gap are responsible for the high stability and abundance of Sc3N@C80.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1399298