Nature 440, 655-658 (30 March 2006) | doi:10.1038/nature04556; Received 29 July 2005; ; Accepted 16 December 2005

Ab initio determination of solid-state nanostructure

P. Juhás1, D. M. Cherba2, P. M. Duxbury1, W. F. Punch2 and S. J. L. Billinge1

Advances in materials science and molecular biology followed rapidly from the ability to characterize atomic structure using single crystals1, 2, 3, 4. Structure determination is more difficult if single crystals are not available5. Many complex inorganic materials that are of interest in nanotechnology have no periodic long-range order and so their structures cannot be solved using crystallographic methods6. Here we demonstrate that ab initio structure solution of these nanostructured materials is feasible using diffraction data in combination with distance geometry methods. Precise, sub-ångström resolution distance data are experimentally available from the atomic pair distribution function (PDF)6, 7. Current PDF analysis consists of structure refinement from reasonable initial structure guesses6, 7 and it is not clear, a priori, that sufficient information exists in the PDF to obtain a unique structural solution. Here we present and validate two algorithms for structure reconstruction from precise unassigned interatomic distances for a range of clusters. We then apply the algorithms to find a unique, ab initio, structural solution for C60 from PDF data alone. This opens the door to sub-ångström resolution structure solution of nanomaterials, even when crystallographic methods fail.

  1. Department of Physics and Astronomy,
  2. Department of Computer Science and Engineering, Michigan State University, East Lansing, Michigan 48824, USA

Correspondence to: S. J. L. Billinge1 Correspondence and requests for materials should be addressed to S.J.L.B. (Email: billinge@pa.msu.edu).

Received 29 July 2005 | Accepted 16 December 2005


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