A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters
In this work, we explored the energy landscape and the effect of increasing the amount of Ag atoms over the segregation of Cu atoms in bimetallic clusters with compositions Cu3Agm (), using a genetic algorithm coupled with the Gupta potential to determine the most stable clusters. According to our...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2021-07-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/15595 |
| _version_ | 1797946877041180672 |
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| author | Francinaldo dos Santos Leite Augusto César Azevedo Silva Caio Vinícius Caetano Adilson Luís Pereira Silva Jaldyr de Jesus Gomes Varela Júnior |
| author_facet | Francinaldo dos Santos Leite Augusto César Azevedo Silva Caio Vinícius Caetano Adilson Luís Pereira Silva Jaldyr de Jesus Gomes Varela Júnior |
| author_sort | Francinaldo dos Santos Leite |
| collection | DOAJ |
| description |
In this work, we explored the energy landscape and the effect of increasing the amount of Ag atoms over the segregation of Cu atoms in bimetallic clusters with compositions Cu3Agm (), using a genetic algorithm coupled with the Gupta potential to determine the most stable clusters. According to our results, the Ag atoms determine the magic compositions, which are the Cu3Ag10, Cu3Ag16 and Cu3Ag20 clusters. In all studied structures, the Cu atom establishes an interface with the Ag atoms or tends to form a core-shell structure with at least one Cu atom on the cluster surface. Scalar relativistic DFT calculations of the magic compositions reveal that these clusters have an electronic behavior similar to their pure Ag analogues.
DOI: http://dx.doi.org/10.17807/orbital.v13i3.1536
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| first_indexed | 2024-04-10T21:19:04Z |
| format | Article |
| id | doaj.art-e7fec7b5c7a845c0a9a11868f3f95b2b |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-04-10T21:19:04Z |
| publishDate | 2021-07-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-e7fec7b5c7a845c0a9a11868f3f95b2b2023-01-20T10:48:45ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282021-07-01133A Detailed Theoretical Study of Cu3Agm Bimetallic ClustersFrancinaldo dos Santos Leite0Augusto César Azevedo Silva1Caio Vinícius Caetano2Adilson Luís Pereira Silva3Jaldyr de Jesus Gomes Varela Júnior4Programa de Pós-Graduação em Química - UFMAPrograma de Pós-Graduação em Química - UFMAPrograma de Pós-Graduação em Química - UFMADepartamento de Química - UFMAUniversidade Federal do Maranhão In this work, we explored the energy landscape and the effect of increasing the amount of Ag atoms over the segregation of Cu atoms in bimetallic clusters with compositions Cu3Agm (), using a genetic algorithm coupled with the Gupta potential to determine the most stable clusters. According to our results, the Ag atoms determine the magic compositions, which are the Cu3Ag10, Cu3Ag16 and Cu3Ag20 clusters. In all studied structures, the Cu atom establishes an interface with the Ag atoms or tends to form a core-shell structure with at least one Cu atom on the cluster surface. Scalar relativistic DFT calculations of the magic compositions reveal that these clusters have an electronic behavior similar to their pure Ag analogues. DOI: http://dx.doi.org/10.17807/orbital.v13i3.1536 https://periodicos.ufms.br/index.php/orbital/article/view/15595CopperDFTGenetic algorithmSilverMetallic cluster |
| spellingShingle | Francinaldo dos Santos Leite Augusto César Azevedo Silva Caio Vinícius Caetano Adilson Luís Pereira Silva Jaldyr de Jesus Gomes Varela Júnior A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters Orbital: The Electronic Journal of Chemistry Copper DFT Genetic algorithm Silver Metallic cluster |
| title | A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters |
| title_full | A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters |
| title_fullStr | A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters |
| title_full_unstemmed | A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters |
| title_short | A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters |
| title_sort | detailed theoretical study of cu3agm bimetallic clusters |
| topic | Copper DFT Genetic algorithm Silver Metallic cluster |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/15595 |
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