SEARCH

SEARCH BY CITATION

Keywords:

  • multi-wavelength anomalous powder diffraction;
  • synchrotron X-ray diffraction;
  • endohedral metallofullerenes

An algorithm for determining the element-selective charge density has been developed using the maximum entropy method (MEM), Rietveld analysis and synchrotron X-ray multi-wavelength anomalous powder diffraction data. This article describes in detail both experimental and analytical aspects of the developed method. A structural study of yttrium mono-metallofullerene, Y@C82, 1:1 co-crystallized with toluene using the present technique is reported in order to demonstrate the applicability of the method even when only medium resolution data are available (d > 1.32 Å). Element-selective MEM charge density maps, computed from synchrotron X-ray powder diffraction data collected at three distinct wavelengths around the yttrium K-absorption edge (∼0.727 A), are employed for determining three crystallographic sites of the disordered yttrium.