Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Influence of gold atoms on the structure of Cu-Au nanoparticles at simulation of the process of gas-phase synthesis

Yu..Ya.. Gafner, D.A. Ryzhkova

Katanov Khakas State University

DOI: 10.26456/pcascnn/2022.14.399

Original article

Abstract: The article considers the process of formation of binary Cu-Au nanoclusters with different target composition from a high-temperature gaseous medium. The molecular dynamics method was used. The main attention was paid to studying formation of the crystal structure in such clusters and determination its type. It is shown that an increase in the percentage of gold atoms in the primary gaseous medium significantly affects the formation of the internal structure of simulated nanoparticles. With a relatively small increase in the proportion of gold atoms, there is a complete disappearance of clusters with the fcc structure. The formation of nanoparticles with, as a rule, five-particle symmetry is observed. In this case, the Dh configuration prevails. If both precursors are evaporated at the same rate, then an increase in the percentage of gold atoms in the gas mixture leads to the fact that CuAu clusters are often unable to form any clearly distinguishable crystalline form, due to which approximately every fourth cluster was fixed in the amorphous state. We concluded that the cause of this phenomenon may be the separation of atoms of different types, which is typical for binary nanoparticles of the studied chemical composition.

Keywords: nanotechnologies, 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 – 3th year postgraduate student, Assistant of the Department of Mathematics, Physics and Information Technology, Katanov Khakas State University

Reference:

Gafner, Yu..Ya.. Influence of gold atoms on the structure of Cu-Au nanoparticles at simulation of the process of gas-phase synthesis / Yu..Ya.. Gafner, D.A. Ryzhkova // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 399-407. DOI: 10.26456/pcascnn/2022.14.399. (In Russian).

Full article (in Russian): download PDF file

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