Structure determination of disordered materials from diffraction data

Details Structure determination of disordered materials from diffraction data Structure determination of disordered materials from diffraction data

2009-12-10

arxiv.org/abs/0912.1971v2

Physical Review Letters 104, 125501 (2010)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures, set out as for PRL

Scientific paper

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 generalised methodology for structure "solution" from PDF data applicable to network, nanostructured and molecular systems alike.

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