Work

Structure Determination of Disordered Materials from Diffraction Data

Year: 2010

Type: article

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

Source: Physical Review Letters

DOI: 10.1103/physrevlett.104.125501

Authors: Matthew J. Cliffe, Martin T. Dove, D. A. Drabold, Andrew L. Goodwin

Institutions: University of Cambridge, Ohio University, University of Oxford

Language: English

Topic: X-ray Diffraction in Crystallography

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: Engineering and Physical Sciences Research Council

Awards: G1066430695, Local Structure and Dynamics in Framework Materials, G534468107, G6792547041