Theoretical Predictions and Explanation of Experimental Observations for Ce Doped Fullerenes

• Fullerenes that have one metal atom encapsulated; for example M@C60; M@C70; M@C82; (M= Sc; Y; La; Ce; etc.) are relatively well studied compared to species that have two elements inside the cage.1-4 We recently reported the structure of Ce@C82 and explained the preferential binding site of Ce to only one of the thirty-one 6-membered rings of C82-C2v cage by identifying its specific charge pattern and the symmetry of the MO s that comply well with the Ce d orbital bonding.5 Since; each of the six-membered rings of C80-Ih fulfill the proposed criteria; similar kind of binding site is expected for Ce in Ce2@C80. But; we observe a novel binding site for Ce in presence of an additional cerium atom; while La in La2@C80 does bond with six-membered rings.6 In this study; we discuss and analyze the reason for the preference for a novel binding site by Ce atoms in C80-Ih through density functional calculations. Further; we explain the nature of the charge transfer between the Ce atoms and the cage (C82 and C80) and elucidate the oxidation state of Ce in these metallofullerenes by comparing the charge transfer in the conventional Ce tri halides (CeF3; CeBr3). In addition; we explain experimental observations for Ce@C82 and Ce2@C80 from RESPES; IETS; STM/STS spectra by comparison with simulated properties

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