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Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye's scattering formula

Jérôme Deumer 1 Brian R Pauw 2 Sylvie Marguet 3 Dieter Skroblin 1 Olivier Taché 4 Michael Krumrey 1 Christian Gollwitzer 1 
3 LEDNA - Laboratoire Edifices Nanométriques
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
4 LIONS - Laboratoire Interdisciplinaire sur l'Organisation Nanométrique et Supramoléculaire
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
Abstract : A versatile software package in the form of a Python extension, named CDEF (computing Debye's scattering formula for extraordinary form factors), is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open-source software DEBYER for efficient evaluation of Debye's scattering formula to calculate the SAXS pattern (https://github.com/j-from-b/CDEF). If self-correlation of the scattering signal is not omitted, the quasi-random distribution provides faster convergence compared with a true-random distribution of the scatterers, especially at higher momentum transfer. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. The implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors and verified with another implementation, the SPONGE , based on a similar principle with fewer approximations. Additionally, the SPONGE coupled to McSAS3 allows one to retrieve information on the uncertainty of the size distribution using a Monte Carlo uncertainty estimation algorithm.
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https://hal-cea.archives-ouvertes.fr/cea-03741283
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Submitted on : Monday, August 1, 2022 - 9:42:58 AM
Last modification on : Wednesday, August 3, 2022 - 3:29:25 AM

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Jérôme Deumer, Brian R Pauw, Sylvie Marguet, Dieter Skroblin, Olivier Taché, et al.. Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye's scattering formula. Journal of Applied Crystallography, International Union of Crystallography, 2022, 55 (4), ⟨10.1107/S160057672200499X⟩. ⟨cea-03741283⟩

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