2009/12/31 by Matthew J. Cliffe, Matthew J Cliffe, Martin T. Dove +2
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #A priori and a posteriori #Amorphous solid #Atomic units #Basis (linear algebra) #Chemistry #Constraint (computer-aided design) #Coordination number #Crystal Structures and Properties #Crystallography #Diffraction #Distribution (mathematics) #Distribution function #Geometry #Materials science #Mathematical analysis #Mathematics #Pair distribution function #Physics #Quantum mechanics #Statistical physics #Theoretical and Computational Physics #Thermodynamics #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.104.125501
published as Physical Review Letters 104, 125501 (2010) · 4 pages, 3 figures, set out as for PRL
arxiv created 2010/01/29 · openalex publication_date 2010/03/22 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.