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The structure of gold nanoparticles: molecular dynamics modeling and its verification by X‐ray diffraction
Author(s) -
Kamiński Michał,
Jurkiewicz Karolina,
Burian Andrzej,
Bródka Aleksander
Publication year - 2020
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/s1600576719014511
Subject(s) - molecular dynamics , nanoparticle , materials science , nanomaterials , diffraction , reciprocal lattice , atomic units , nanotechnology , relaxation (psychology) , cartesian coordinate system , noble metal , vacancy defect , chemical physics , chemistry , metal , crystallography , computational chemistry , physics , geometry , optics , psychology , social psychology , mathematics , quantum mechanics , metallurgy
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.