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  • Title: Structure of endohedral fullerene Eu@C74.
    Author: Rappoport D, Furche F.
    Journal: Phys Chem Chem Phys; 2009 Aug 14; 11(30):6353-8. PubMed ID: 19809666.
    Abstract:
    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@C(74) 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@C(74) is assigned a pear-shaped C(2v) symmetric structure and shows strong ionic interaction between the encapsulated metal and the fullerene pi system.
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