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.
@article{arxiv.0912.1971,
title = {Structure determination of disordered materials from diffraction data},
author = {Matthew J Cliffe and Martin T. Dove and D. A. Drabold and Andrew L. Goodwin},
journal= {arXiv preprint arXiv:0912.1971},
year = {2015}
}