INFLUENCE OF CHEMICAL COMPOSITION ON THE SIZE OF Cu – Au NANOPARTICLES SYNTHESIZED FROM THE GAS PHASE
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2019-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-449/?lang=en |
| Summary: | 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 30aB, where aB 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. |
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| ISSN: | 2226-4442 2658-4360 |