Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Some new results of modeling the processes of the gas-phase synthesis of Cu – Au nanoparticles

Yu.Ya. Gafner, S.L. Gafner, Yu.A. Kulikova

N.F. Katanov Khakas State University

DOI: 10.26456/pcascnn/2020.12.384

Original article

Abstract: Simulation of synthesis of binary Cu – Au nanoclusters from a high-temperature gas medium by the condensation method was carried out by the molecular dynamics method based on the tight-binding potential. The initial configuration consisted of 91124 Cu and Au atoms was located randomly in space with the target chemical composition Cu3Au, CuAu, Cu90Au10 and Cu60Au40. It was found that in the cases of the stoichiometric chemical composition of the initial gas mixture (CuAu or Cu3Au), very small clusters with an overwhelming content of gold atoms were observed. It was also shown that many nanoparticles obtained by this synthesis had a five-particle structure. It is assumed that the reason for such an arrangement of atoms in the compounds under study may be the size mismatch of gold and copper atoms, leading to «loosening» of the crystal lattice.

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

  • Yury Ya. Gafner – Dr. Sc., Docent, Chief of the Department of Physics and Information Technology, N.F. Katanov Khakas State University
  • Svetlana L. Gafner – Dr. Sc., Docent, Professor of the Department of Physics and Information Technology, N.F. Katanov Khakas State University
  • Yulia A. Kulikova – 3rd year student of the Department of Physics and Information Technology, N.F. Katanov Khakas State University

Reference:

Gafner, Yu.Ya. Some new results of modeling the processes of the gas-phase synthesis of Cu – Au nanoparticles / Yu.Ya. Gafner, S.L. Gafner, Yu.A. Kulikova // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2020. — I. 12. — P. 384-393. DOI: 10.26456/pcascnn/2020.12.384. (In Russian).

Full article (in Russian): download PDF file

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