The MEM/Rietveld method with nano-applications - accurate charge-density studies of nano-structured materials by synchrotron-radiation powder diffraction.

Structural studies of materials with nano-sized spaces, called nano-structured materials, have been carried out by high-resolution powder diffraction. Our developed analytical method, which is the combination of the maximum-entropy method (MEM) and Rietveld refinement, the so-called MEM/Rietveld method, has been successfully applied to the analysis of synchrotron-radiation (SR) powder diffraction data measured at SPring-8, a third-generation SR light source. In this article, structural studies of nano-porous coordination polymers and endohedral metallofullerenes are presented with the advanced technique of SR powder experiment. The structure of the adsorbed guest molecule in the coordination polymer and encapsulated atoms in the fullerene cage are clearly revealed by the MEM charge density. The methodology of MEM/Rietveld analysis is also presented.