Cerium Endohedral fullerenes (Ce@C82 and Ce2@C80) Theoretical Interpretations for Experimental observation

• Many questions remain unanswered for the endohedral fullerenes. Owing to the improvement in separation of isomers and in theoretical studies (DFT and ab-initio) evolving as imperative tool for characterization; these can be addressed.1;2 Understanding of the position and binding configuration of the metal atom inside the cage is crucial as it controls the structural and electronic properties of the molecule.3 Theoretical calculations proved to be efficient in explaining many controversies in the field of lanthanoid endohedral fullerenes.2-5 Fig; Ce2@C80; Ce2@C78) DFT optimized structures of Ce2@C80 D3d and Ce2@C78 D3h Here in this study we use DFT to characterize Ce doped metallofullerenes and report some surprising theoretical findings on the binding of cerium inside various carbon cages; (C60; C78; C80; C82). We observe that the presence of an additional Ce atom puts restrictions on the binding in the C80 cage6; but this does not happen in the C78 cage. We explain the reason behind this by analyzing the electronic structure. Further various spectra (RESPES; IETS; STM/STS) have been simulated for Ce@C82 and Ce2@C80 which we compare and discuss with experiments

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