Structural transitions in the 309-atom magic number Lennard-Jones cluster.
The thermal behavior of the 309-atom Lennard-Jones cluster, whose structure is a complete Mackay icosahedron, has been studied by parallel tempering Monte Carlo simulations. Surprisingly for a magic number cluster, the heat capacity shows a very pronounced peak before melting, which is attributed to...
| Principais autores: | , |
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| Formato: | Journal article |
| Idioma: | English |
| Publicado em: |
American Institute of Physics
2006
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| _version_ | 1826281140734918656 |
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| author | Noya, E Doye, J |
| author_facet | Noya, E Doye, J |
| author_sort | Noya, E |
| collection | OXFORD |
| description | The thermal behavior of the 309-atom Lennard-Jones cluster, whose structure is a complete Mackay icosahedron, has been studied by parallel tempering Monte Carlo simulations. Surprisingly for a magic number cluster, the heat capacity shows a very pronounced peak before melting, which is attributed to several coincident structural transformation processes. The main transformation is somewhat akin to surface roughening and involves a cooperative condensation of vacancies and adatoms that leads to the formation of pits and islands one or two layers thick on the Mackay icosahedron. The second transition in order of importance involves a whole scale transformation of the cluster structure and leads to a diverse set of twinned structures that are assemblies of face-centered-cubic tetrahedra with six atoms along their edges, i.e., one atom more than the edges of the 20 tetrahedra that make up the 309-atom Mackay icosahedron. A surface reconstruction of the icosahedron from a Mackay to an anti-Mackay overlayer is also observed, but with a lower probability. |
| first_indexed | 2024-03-07T00:24:19Z |
| format | Journal article |
| id | oxford-uuid:7d9afd2c-4adb-49f8-8bdd-fc8460870e55 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T00:24:19Z |
| publishDate | 2006 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | oxford-uuid:7d9afd2c-4adb-49f8-8bdd-fc8460870e552022-03-26T21:04:43ZStructural transitions in the 309-atom magic number Lennard-Jones cluster.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:7d9afd2c-4adb-49f8-8bdd-fc8460870e55EnglishSymplectic Elements at OxfordAmerican Institute of Physics2006Noya, EDoye, JThe thermal behavior of the 309-atom Lennard-Jones cluster, whose structure is a complete Mackay icosahedron, has been studied by parallel tempering Monte Carlo simulations. Surprisingly for a magic number cluster, the heat capacity shows a very pronounced peak before melting, which is attributed to several coincident structural transformation processes. The main transformation is somewhat akin to surface roughening and involves a cooperative condensation of vacancies and adatoms that leads to the formation of pits and islands one or two layers thick on the Mackay icosahedron. The second transition in order of importance involves a whole scale transformation of the cluster structure and leads to a diverse set of twinned structures that are assemblies of face-centered-cubic tetrahedra with six atoms along their edges, i.e., one atom more than the edges of the 20 tetrahedra that make up the 309-atom Mackay icosahedron. A surface reconstruction of the icosahedron from a Mackay to an anti-Mackay overlayer is also observed, but with a lower probability. |
| spellingShingle | Noya, E Doye, J Structural transitions in the 309-atom magic number Lennard-Jones cluster. |
| title | Structural transitions in the 309-atom magic number Lennard-Jones cluster. |
| title_full | Structural transitions in the 309-atom magic number Lennard-Jones cluster. |
| title_fullStr | Structural transitions in the 309-atom magic number Lennard-Jones cluster. |
| title_full_unstemmed | Structural transitions in the 309-atom magic number Lennard-Jones cluster. |
| title_short | Structural transitions in the 309-atom magic number Lennard-Jones cluster. |
| title_sort | structural transitions in the 309 atom magic number lennard jones cluster |
| work_keys_str_mv | AT noyae structuraltransitionsinthe309atommagicnumberlennardjonescluster AT doyej structuraltransitionsinthe309atommagicnumberlennardjonescluster |