Carbon Cage Vibrations of M@C82 and M2@C2 n (M = La, Ce; 2n = 72, 78, 80): The Role of the Metal Atoms
| Autor: | Christian Kästner, Alexey A. Popov, Lothar Dunsch, Matthias Krause |
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| Rok vydání: | 2014 |
| Předmět: |
Fullerene
Chemistry Organic Chemistry Physics::Physics Education Infrared spectroscopy Atomic and Molecular Physics and Optics chemistry.chemical_compound Computational chemistry Molecular vibration Metallofullerene Physics::Atomic and Molecular Clusters Endohedral fullerene Physical chemistry General Materials Science Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Isostructural Cage |
| Zdroj: | Fullerenes, Nanotubes and Carbon Nanostructures. 22:202-214 |
| ISSN: | 1536-4046 1536-383X |
| DOI: | 10.1080/1536383x.2013.798729 |
| Popis: | Infrared spectra of La2@C80 and a series of Ce-based endohedral metallofullerenes (EMFs), including Ce@C82, Ce2@C72, Ce2@C78, and Ce2@C80 are reported. DFT calculations are used for their thorough analysis and assignment. The vibrations of the fullerene cages in all studied EMFs differ from those of their empty, charged cage analogues. Furthermore, EMFs with the same carbon cage but different type of encapsulated species also show significant differences in their cage vibrational patterns. These phenomena are explained by a different coupling of the vibrational modes as well as by the different charge distributions in EMFs and empty, isostructural fullerene anions. |
| Databáze: | OpenAIRE |
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