Structure determination of disordered materials from diffraction data
M J Cliffe, M T Dove, D A Drabold and A L Goodwin
Phys Rev Lett 104, 125501 (2010)

The final authors’ version of this article is available open access via.

We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or amorphous materials from pair distribution function (PDF) data. We illustrate the effectiveness of this approach for three paradigmatic disordered systems: molecular C60, a-Si, and a-SiO2. Much improved atomistic models are attained in each case without any a priori assumptions regarding coordination number or local geometry. We propose that this approach may form the basis for a generalized methodology for structure “solution” from PDF data applicable to network, nanostructured and molecular systems alike.

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