Electronic structures and spectral properties of endohedral fullerenes

✍ Scribed by Suchi Guha; Kazuo Nakamoto

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 759 KB
• Volume: 249
• Category: Article
• ISSN: 0010-8545
• DOI: 10.1016/j.ccr.2004.11.017

✦ Synopsis

methods used for determining energy-optimized electronic structure and calculation of vibrational spectra, is presented. Further, theoretical and spectroscopic investigations of individual endohedral fullerenes are discussed. Such studies provide structural information about the carbon cage, position of the encapsulated species, and the degree of charge transfer. In particular, 13 C NMR spectroscopy is indispensable for the determination of the cage symmetry. In some cases, NMR signals from 45 Sc encapsulated species yield information about dynamic behavior inside the cage. Vis-NIR absorption spectra determine the HOMO-LUMO band-gap energy. IR and Raman spectroscopy play an important role in elucidating the nature of interaction between the cage and encapsulated species. Novel vibrations resulting from these interactions appear in the low-frequency region, and the corresponding force constants serve as a measure of the strength of their interaction.