Anomalous endohedral structure of Gd@C82 metallofullerenes -: art. no. 113412

An anomalous endohedral structure of Gd@C-82 metallofullerenes has been revealed by synchrotron radiation powder structure analysis by using the maximum entropy method. The Gd@C-82 metallofullerene has C-82-C-2V cage structure as for Sc@C-82 and La@C-82 fullerenes. The Gd atom is located in the vicinity of the C-C double bond on the C-2 molecular axis in the C-82/C-2V cage, which is the opposite end of the six-membered ring where Sc and La atoms in Sc@C-82 and La@C-82 are known to be placed. Furthermore, a significant overlap of the electron density distribution has been found between Gd atoms and carbon cages. A significantly polarized distribution of electrons has also been found on the carbon cage around the encapsulated Gd atom.