Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis
The process of synthesis of CuAu nanoclusters from a high-temperature gas phase was simulated. The molecular dynamics method was used. 91124 Cu and Au atoms were used as the initial configuration. The atoms were arranged randomly in space, the average distance between them was 30 Bohr radii. The set...
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2022-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-383/?lang=en |
| _version_ | 1811292523493064704 |
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| author | Yu.Ya. Gafner D.A. Ryzhkova |
| author_facet | Yu.Ya. Gafner D.A. Ryzhkova |
| author_sort | Yu.Ya. Gafner |
| collection | DOAJ |
| description | The process of synthesis of CuAu nanoclusters from a high-temperature gas phase was simulated. The molecular dynamics method was used. 91124 Cu and Au atoms were used as the initial configuration. The atoms were arranged randomly in space, the average distance between them was 30 Bohr radii. The set of parameters was chosen in such a way as to simulate the conditions of the inert gas condensation. This system was cooled with a thermal energy removal rate of 108 K/s. Based on the data obtained, conclusions were drawn about the main stages of the evolution of the model system. It is shown that the initial stage of synthesis consists of five different stages, which gradually lead to the formation of primary spherical nanoparticles of the CuAu binary alloy. At the final stage, the eventual transformation of the formed primary nanoparticles takes place. The initial atomic atmosphere almost completely disappears and spherical binary nanoparticles are formed, a characteristic feature of which is the displacement of gold atoms to the surface. |
| first_indexed | 2024-04-13T04:47:41Z |
| format | Article |
| id | doaj.art-30ca5f5d7cdb4bbb91e12ea031510668 |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-04-13T04:47:41Z |
| publishDate | 2022-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-30ca5f5d7cdb4bbb91e12ea0315106682022-12-22T03:01:48ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602022-12-011438339010.26456/pcascnn/2022.14.383Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis Yu.Ya. Gafner0D.A. Ryzhkova1Katanov Khakass State University, Abakan, RussiaKatanov Khakass State University, Abakan, RussiaThe process of synthesis of CuAu nanoclusters from a high-temperature gas phase was simulated. The molecular dynamics method was used. 91124 Cu and Au atoms were used as the initial configuration. The atoms were arranged randomly in space, the average distance between them was 30 Bohr radii. The set of parameters was chosen in such a way as to simulate the conditions of the inert gas condensation. This system was cooled with a thermal energy removal rate of 108 K/s. Based on the data obtained, conclusions were drawn about the main stages of the evolution of the model system. It is shown that the initial stage of synthesis consists of five different stages, which gradually lead to the formation of primary spherical nanoparticles of the CuAu binary alloy. At the final stage, the eventual transformation of the formed primary nanoparticles takes place. The initial atomic atmosphere almost completely disappears and spherical binary nanoparticles are formed, a characteristic feature of which is the displacement of gold atoms to the surface. https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-383/?lang=ennanotechnologynanopowderscomputer simulationtight-binding modelnanoparticlescoppergold |
| spellingShingle | Yu.Ya. Gafner D.A. Ryzhkova Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов nanotechnology nanopowders computer simulation tight-binding model nanoparticles copper gold |
| title | Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis |
| title_full | Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis |
| title_fullStr | Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis |
| title_full_unstemmed | Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis |
| title_short | Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis |
| title_sort | simulation of the synthesis process cu au nanoparticles from a gas medium general analysis |
| topic | nanotechnology nanopowders computer simulation tight-binding model nanoparticles copper gold |
| url | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-383/?lang=en |
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