Structure of endohedral fullerene Eu@C74
Literature Information
Dmitrij Rappoport, Filipp Furche
Structure determination of endohedral fullerenes in the absence of X-ray data is difficult and often controversial. Here we show that the structure of endohedral fullerene Eu@C74 may be determined by density functional theory aided interpretation of its electronic, infrared and Raman spectra. The use of recently developed analytical polarizability gradient methods to simulate resonance-enhanced Raman spectra is crucial for this approach and allows for a nearly complete assignment of the experimental spectra. Eu@C74 is assigned a pear-shaped C2v symmetric structure and shows strong ionic interaction between the encapsulated metal and the fullereneπ system.
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