Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis

Yu.Ya. Gafner, D.A. Ryzhkova

Katanov Khakas State University

DOI: 10.26456/pcascnn/2022.14.383

Short communication

Abstract: The process of synthesis of CuAu nanoclusters from a high-temperature gas phase was simulated. The molecular dynamics method was used. 91124 Cu and Au atoms were used as the initial configuration. The atoms were arranged randomly in space, the average distance between them was 30 Bohr radii. The set of parameters was chosen in such a way as to simulate the conditions of the inert gas condensation. This system was cooled with a thermal energy removal rate of 108 K/s. Based on the data obtained, conclusions were drawn about the main stages of the evolution of the model system. It is shown that the initial stage of synthesis consists of five different stages, which gradually lead to the formation of primary spherical nanoparticles of the CuAu binary alloy. At the final stage, the eventual transformation of the formed primary nanoparticles takes place. The initial atomic atmosphere almost completely disappears and spherical binary nanoparticles are formed, a characteristic feature of which is the displacement of gold atoms to the surface.

Keywords: nanotechnology, nanopowders, computer simulation, tight-binding model, nanoparticles, copper, gold

  • Yury Ya. Gafner – Dr. Sc., Professor, Chief of the Department of Mathematics, Physics and Information Technology, Katanov Khakas State University
  • Daria A. Ryzhkova – postgraduate student, Assistant of the Department of Mathematics, Physics and Information Technology, Katanov Khakas State University

Reference:

Gafner, Yu.Ya. Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis / Yu.Ya. Gafner, D.A. Ryzhkova // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 383-390. DOI: 10.26456/pcascnn/2022.14.383. (In Russian).

Full article (in Russian): download PDF file

References:

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