Influence of chemical composition on the size of Cu – Au nanoparticles synthesized from the gas phase

Yu.Ya. Gafner, S.L. Gafner

N.F. Katanov Khakas State University, Abakan, Russia

DOI: 10.26456/pcascnn/2019.11.449

Аbstract: The paper presents the results of a computer simulation by using a molecular dynamics method of synthesizing binary Cu – Au nanoclusters by condensation from a gaseous phase. To calculate the interatomic interaction forces, a modified tight-binding potentials with a fixed cutoff radius was used. The initial point of the process of condensation of nanoparticles from the gas phase was a configuration containing Cu and Au atoms (total number of 91124) distributed in a simple cubic lattice with the lattice parameter of 30a_B, where a_B is the Bohr radius (the periodic boundary conditions were used). For the analysis, we selected the initial configurations of different chemical compositions: Cu₃Au, CuAu, Cu₉₀Au₁₀, Cu₆₀Au₄₀ which were cooled with the liquid nitrogen during the condensation process.

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

Bibliography link:

Gafner, Yu.Ya. Influence of chemical composition on the size of Cu – Au nanoparticles synthesized from the gas phase / Yu.Ya. Gafner, S.L. Gafner // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2019. – I. 11. – P. 449-457.

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