Vacancy Mechanism of Melting and Surface Roughening of Metal Nanoparticles

Borisyuk, P. V.; Pushkin, M. A.; Tronin, I. V.; Troyan, V. I.; Vasiliev, O. S.

doi:10.1142/s0217979212501676

Cited by 1 publication

(1 citation statement)

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“…Noble metal NPs are prone to stacking faults and this type of defects is the most often considered in the literature for the explanation of the lattice distortion [6]. Contrary, many previous papers suggested the presence of defects in the form of vacancies in the metallic NPs [29,[79][80][81][82]. The presence of vacancy defects in metallic NPs is rather a controversial hypothesis, and the number of possible vacancies is difficult to estimate experimentally.…”

Section: Resultsmentioning

confidence: 99%

Atomistic origin of nano-silver paracrystalline structure: molecular dynamics and x-ray diffraction studies

Jurkiewicz

Kamiński

Bródka

et al. 2022

J. Phys.: Condens. Matter

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Classical molecular dynamics and x-ray diffraction have been used to establish the origin of the paracrystalline structure of silver nanoparticles at the atomic scale. Models based on the face-centred cubic structure have been computer generated and their atomic arrangements have been optimized by the molecular dynamics with the embedded-atom model (EAM) potential and its modified version (MEAM). The simulation results are compared with the experimental x-ray diffraction data in reciprocal and real spaces, i.e., the structure factor and the pair distribution function. The applied approach returns the structural models, defined by the Cartesian coordinates of the constituent atoms. It has been found that most of the structural features of Ag nanoparticles are better reproduced by the MEAM. The presence of vacancy defects in the structure of the Ag nanoparticles has been considered and the average concentration of vacancies is estimated to be 3 at.%. The average nearest-neighbour Ag-Ag distances and the coordination numbers are determined and compared with the values predicted for the bulk Ag, demonstrating a different degree of structural disorder on the surface and in the core, compared to the bulk crystalline counterpart. It has been shown that the paracrystalline structure of the Ag nanoparticles has origin in the surface disorder and the disorder generated by the presence of the vacancy defects. Both sources lead to network distortion that propagates proportionally to the square root of the interatomic distances.

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