GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION
Algorithms for generating the initial configurations of icosahedral, decahedral and cuboctahedral nanoclusters have been developed and verified. Algorithms and corresponding computer programs have been approbated on the gold nanocluster isomers. Molecular dynamics was also employed to study the regu...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2020-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2020/doi-10-26456-pcascnn-2020-12-474/ |
| _version_ | 1819061783089905664 |
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| author | V.V. Puitov I.V. Talyzin S.A. Vasilyev V.M. Samsonov |
| author_facet | V.V. Puitov I.V. Talyzin S.A. Vasilyev V.M. Samsonov |
| author_sort | V.V. Puitov |
| collection | DOAJ |
| description | Algorithms for generating the initial configurations of icosahedral, decahedral and cuboctahedral nanoclusters have been developed and verified. Algorithms and corresponding computer programs have been approbated on the gold nanocluster isomers. Molecular dynamics was also employed to study the regularities of the thermally induced structural transformations in gold nanoparticles with the initial cuboctahedral configuration. It was found that the melting of cuboctahedra is preceded by their transition into icosahedral isomers. |
| first_indexed | 2024-12-21T14:48:22Z |
| format | Article |
| id | doaj.art-8c4e1ed8600f43779f5c8ad943ca8606 |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-12-21T14:48:22Z |
| publishDate | 2020-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-8c4e1ed8600f43779f5c8ad943ca86062022-12-21T18:59:57ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602020-12-011247448510.26456/pcascnn/2020.12.474GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATIONV.V. Puitov0I.V. Talyzin1S.A. Vasilyev2V.M. Samsonov3Tver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaAlgorithms for generating the initial configurations of icosahedral, decahedral and cuboctahedral nanoclusters have been developed and verified. Algorithms and corresponding computer programs have been approbated on the gold nanocluster isomers. Molecular dynamics was also employed to study the regularities of the thermally induced structural transformations in gold nanoparticles with the initial cuboctahedral configuration. It was found that the melting of cuboctahedra is preceded by their transition into icosahedral isomers.https://physchemaspects.ru/2020/doi-10-26456-pcascnn-2020-12-474/nanoparticlesicosahedronsdecahedronscuboctahedronsgeneration algorithmsgold nanoclustersmolecular dynamicsthermally induced structural transformations |
| spellingShingle | V.V. Puitov I.V. Talyzin S.A. Vasilyev V.M. Samsonov GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов nanoparticles icosahedrons decahedrons cuboctahedrons generation algorithms gold nanoclusters molecular dynamics thermally induced structural transformations |
| title | GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION |
| title_full | GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION |
| title_fullStr | GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION |
| title_full_unstemmed | GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION |
| title_short | GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION |
| title_sort | generation of initial configurations of metal nanocluster isomers algorithms and their approbation |
| topic | nanoparticles icosahedrons decahedrons cuboctahedrons generation algorithms gold nanoclusters molecular dynamics thermally induced structural transformations |
| url | https://physchemaspects.ru/2020/doi-10-26456-pcascnn-2020-12-474/ |
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