dorsal/arxiv
View SchemaAn orbital-free molecular dynamics study of melting in K_20, K_55, K_92, K_142, Rb_55 and Cs_55 clusters
| Authors | Andrés Aguado |
|---|---|
| Categories | |
| ArXiv ID | physics/0005053 |
| URL | https://arxiv.org/abs/physics/0005053 |
| DOI | 10.1103/PhysRevB.63.115404 |
| Journal | Phys. Rev. B, 63 (2001) 115404 |
Abstract
The melting-like transition in potasium clusters K_N, with N=20, 55, 92 and 142, is studied by using an orbital-free density-functional constant-energy molecular dynamics simulation method, and compared to previous theoretical results on the melting-like transition in sodium clusters of the same sizes. Melting in potasium and sodium clusters proceeds in a similar way: a surface melting stage develops upon heating before the homogeneous melting temperature is reached. Premelting effects are nevertheless more important and more easily established in potasium clusters, and the transition regions spread over temperature intervals which are wider than in the case of sodium. For all the sizes considered, the percentage melting temperature reduction when passing from Na to K clusters is substantially larger than in the bulk. Once those two materials have been compared for a number of different cluster sizes, we study the melting-like transition in Rb_55 and Cs_55 clusters and make a comparison with the melting behavior of Na_55 and K_55. As the atomic number increases, the height of the specific heat peaks decreases, their width increases, and the melting temperature decreases as in bulk melting, but in a more pronounced way.
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"abstract": "The melting-like transition in potasium clusters K_N, with N=20, 55, 92 and\n142, is studied by using an orbital-free density-functional constant-energy\nmolecular dynamics simulation method, and compared to previous theoretical\nresults on the melting-like transition in sodium clusters of the same sizes.\nMelting in potasium and sodium clusters proceeds in a similar way: a surface\nmelting stage develops upon heating before the homogeneous melting temperature\nis reached. Premelting effects are nevertheless more important and more easily\nestablished in potasium clusters, and the transition regions spread over\ntemperature intervals which are wider than in the case of sodium. For all the\nsizes considered, the percentage melting temperature reduction when passing\nfrom Na to K clusters is substantially larger than in the bulk. Once those two\nmaterials have been compared for a number of different cluster sizes, we study\nthe melting-like transition in Rb_55 and Cs_55 clusters and make a comparison\nwith the melting behavior of Na_55 and K_55. As the atomic number increases,\nthe height of the specific heat peaks decreases, their width increases, and the\nmelting temperature decreases as in bulk melting, but in a more pronounced way.",
"arxiv_id": "physics/0005053",
"authors": [
"Andr\u00e9s Aguado"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1103/PhysRevB.63.115404",
"journal_ref": "Phys. Rev. B, 63 (2001) 115404",
"title": "An orbital-free molecular dynamics study of melting in K_20, K_55, K_92, K_142, Rb_55 and Cs_55 clusters",
"url": "https://arxiv.org/abs/physics/0005053"
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