The endohedral nature of dimetallofullerene Sc2@C84 is determined for the first time by a method which is a combination of the maximum entropy method (MEM) and the Rietveld refinement from synchrotron powder diffraction data. The obtained MEM charge density clearly shows the D2d-symmetry cage structure, indicating the rotation of Sc2@C84 molecules in solid state is almost quenched even at room temperature. From the MEM charge density, the encapsulated Sc-Sc distance and the nearest Sc-C distance are 3.9(1) and 2.4(1) Å, respectively.
ASJC Scopus subject areas
- Physics and Astronomy(all)