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Modelling of high‐symmetry nanoscale particles by small‐angle scattering
Author(s) -
Alves Cassio,
Pedersen Jan Skov,
Oliveira Cristiano Luis Pinto
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576713028549
Subject(s) - histogram , scattering , affine transformation , intensity (physics) , small angle scattering , vertex (graph theory) , symmetry (geometry) , small angle x ray scattering , physics , debye , computational physics , statistical physics , optics , geometry , computer science , mathematics , graph , theoretical computer science , quantum mechanics , image (mathematics) , artificial intelligence
A versatile procedure to build high‐symmetry objects and to calculate their corresponding small‐angle scattering intensity is presented. Starting from a set of vertex positions, available from a large and extensible database, it is possible to build several types of bodies using spherical subunits. A fast implementation, based on the Debye formula using a histogram of distance, is then used to compute the theoretical scattering intensity. Since the model is built from the definition of a small set of parameters, it is possible to perform an optimization of structural parameters against experimental data. Finally, affine size polydispersities can be easily included by the rescaling of the histogram of the positions used in the calculations. Several examples of the calculations are presented, demonstrating the method and its applicability.