Construction of a lattice Monte Carlo model of layer-by-layer growth of bimetallic nanoparticles
V.S. Myasnichenko, D.N. Sokolov, A.N. Bazulev, N.I. Nepsha, P.M. Ershov, N.Yu.. Sdobnyakov
Tver State University
DOI: 10.26456/pcascnn/2022.14.468
Original article
Abstract: Based on the Metropolis software, a lattice statistical model of the layer-by-layer growth of bimetallic nanoparticles has been implemented. As an example, this paper analyzes two types of lattices: fcc and decahedral. On their basis, the growth of free Au-Ag nanoparticles is modeled in three modes that differ in growth stages: 3, 4, or 7 bimetallic layers are added. The interatomic interaction is set by the tight-binding potential, however, the constructed model does not exclude the possibility of using other modifications of the proven many-particle potentials. The change in the specific potential energy of entire nanoparticles and gold atoms during layer-by-layer growth is analyzed. The dependence of the number of mixed bonds on the layer number is studied for the entire nanoparticle and for the gold subsystem.
Keywords: computer experiment, Monte Carlo method, Metropolis scheme, layer-by-layer growth, bimetallic nanoparticles, mixed bonds
- Vladimir S. Myasnichenko – Researcher, General Physics Department, Tver State University
- Denis N. Sokolov – Ph. D., Researcher, Tver State University
- Anatolii N. Bazulev – Ph. D., Docent, General Physics Department, Tver State University
- Nikita I. Nepsha – 2nd year postgraduate student, Tver State University
- Pavel M. Ershov – Researcher, General Physics Department, Tver State University
- Nickolay Yu.. Sdobnyakov – Ph. D., Docent, General Physics Department, Tver State University
Reference:
Myasnichenko, V.S. Construction of a lattice Monte Carlo model of layer-by-layer growth of bimetallic nanoparticles / V.S. Myasnichenko, D.N. Sokolov, A.N. Bazulev, N.I. Nepsha, P.M. Ershov, N.Yu.. Sdobnyakov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 468-478. DOI: 10.26456/pcascnn/2022.14.468. (In Russian).
Full article (in Russian): download PDF file
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