Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data

Abstract

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 yttriumK-absorption edge (∼0.727 A), are employed for determining three crystallographic sites of the disordered yttrium.