dorsal/arxiv
View SchemaClose-Packing of Clusters: Application to Al_100
| Authors | K. Manninen, J. Akola, M. Manninen |
|---|---|
| Categories | |
| ArXiv ID | physics/0310018 |
| URL | https://arxiv.org/abs/physics/0310018 |
| DOI | 10.1103/PhysRevB.68.235412 |
| Journal | Phys. Rev. B 68, 235412 (2003) |
Abstract
The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59, 61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and 102 are pure FCC clusters, the others having stacking faults. A connection between the model potential and density functional calculations is studied in the case of Al_100. The density functional calculations are consistent with the experimental fact that there exist epitaxially grown FCC clusters starting from relatively small cluster sizes. Calculations also show that several other close-packed motifs existwith comparable total energies.
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"abstract": "The lowest energy configurations of close-packed clusters up to N=110 atoms\nwith stacking faults are studied using the Monte Carlo method with Metropolis\nalgorithm. Two types of contact interactions, a pair-potential and a many-atom\ninteraction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59,\n61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and\n102 are pure FCC clusters, the others having stacking faults. A connection\nbetween the model potential and density functional calculations is studied in\nthe case of Al_100. The density functional calculations are consistent with the\nexperimental fact that there exist epitaxially grown FCC clusters starting from\nrelatively small cluster sizes. Calculations also show that several other\nclose-packed motifs existwith comparable total energies.",
"arxiv_id": "physics/0310018",
"authors": [
"K. Manninen",
"J. Akola",
"M. Manninen"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1103/PhysRevB.68.235412",
"journal_ref": "Phys. Rev. B 68, 235412 (2003)",
"title": "Close-Packing of Clusters: Application to Al_100",
"url": "https://arxiv.org/abs/physics/0310018"
},
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