dorsal/arxiv
View SchemaMolecular Dynamics Simulation of the Melting Behaviours of 12-, 13-, 14-Atom Icosahedral Platinum Clusters
| Authors | Ali Sebetci, Ziya B. Guvenc |
|---|---|
| Categories | |
| ArXiv ID | physics/0307074 |
| URL | https://arxiv.org/abs/physics/0307074 |
| DOI | 10.1088/0965-0393/12/6/007 |
Abstract
Using molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model, derived by fitting to experimental data of both diatomic molecule and bulk platinum simultaneously, has been employed in the study. We present an atom-resolved analysis method that includes physical quantities such as the root-mean-square bond-length fluctuation and coordination number for individual atoms as functions of temperature. The results show that while 13-atom icosahedron and 12-atom cluster with a vacancy on the icosahedral surface exhibit one-stage melting, 14-atom cluster with an adatom on the icosahedral surface undergoes two-stage melting, as the temperature increases.
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"abstract": "Using molecular dynamics simulation technique, we have studied the melting\nbehaviours of free, icosahedral PtN clusters in the size range of N=12-14.\nVoter and Chen version of an embedded-atom model, derived by fitting to\nexperimental data of both diatomic molecule and bulk platinum simultaneously,\nhas been employed in the study. We present an atom-resolved analysis method\nthat includes physical quantities such as the root-mean-square bond-length\nfluctuation and coordination number for individual atoms as functions of\ntemperature. The results show that while 13-atom icosahedron and 12-atom\ncluster with a vacancy on the icosahedral surface exhibit one-stage melting,\n14-atom cluster with an adatom on the icosahedral surface undergoes two-stage\nmelting, as the temperature increases.",
"arxiv_id": "physics/0307074",
"authors": [
"Ali Sebetci",
"Ziya B. Guvenc"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1088/0965-0393/12/6/007",
"title": "Molecular Dynamics Simulation of the Melting Behaviours of 12-, 13-, 14-Atom Icosahedral Platinum Clusters",
"url": "https://arxiv.org/abs/physics/0307074"
},
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