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Structure Determination of Disordered Materials from Diffraction Data

Matthew J. Cliffe, Martin T. Dove, D. A. Drabold, and Andrew L. Goodwin
Phys. Rev. Lett. 104, 125501 – Published 22 March 2010
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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 C60, aSi, and aSiO2. 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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  • Received 8 December 2009

DOI:https://doi.org/10.1103/PhysRevLett.104.125501

©2010 American Physical Society

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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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Authors & Affiliations

Matthew J. Cliffe1, Martin T. Dove1, D. A. Drabold2, and Andrew L. Goodwin1,3,*

  • 1Department of Earth Sciences, Cambridge University, Downing Street, Cambridge CB2 3EQ, United Kingdom
  • 2Department of Physics and Astronomy, Ohio University, Athens, Ohio 45701-2979, USA
  • 3Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, United Kingdom

  • *andrew.goodwin@chem.ox.ac.uk

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Issue

Vol. 104, Iss. 12 — 26 March 2010

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