Abstract
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 , , and . 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.
- Received 8 December 2009
DOI:https://doi.org/10.1103/PhysRevLett.104.125501
©2010 American Physical Society
Viewpoint
The nanostructure problem
Published 22 March 2010
Diffraction techniques are making progress in tackling the difficult problem of solving the structures of nanoparticles and nanoscale materials.
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