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Noble metal nanoparticles exhibit unique physical, chemical, biomedical, catalytic and optical properties. Understanding these properties and further development of production methods entail detailed knowledge of the structure at the atomic scale. Gold nanoparticles with multimodal size distribution were synthesized on porous silica and their atomic scale structure was studied by X-ray diffraction. The obtained experimental data are compared with molecular dynamics simulations. Spherical models of the Au nanoparticles, defined by ensembles of the Cartesian coordinates of constituent atoms, were generated and their geometry was optimized by applying the LAMMPS software. The comparison was performed in both reciprocal and real space. A good agreement is achieved for the models with disorder that can be related to surface relaxation effects and vacancy defects. The approach adopted here may have wider applications for further structural studies of other nanomaterials, offering direct verification of simulation results by experiment.

Supporting information

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Portable Document Format (PDF) file https://doi.org/10.1107/S1600576719014511/po5150sup1.pdf
The supporting information adresses an important issue of instrumental Q resolution, which can affect the analysis of diffraction data. It is shown that in the discussed case the impact is highly limited. TEM micrographs and the distribution of nanoparticle sizes are also included.


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