PHASE CHANGES IN ICOSAHEDRAL 54-, 55-, 56-ATOM PLATINUM CLUSTERS

Ali Sebetci (), Ziya B. Güvenç and Hatice Kökten
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Ali Sebetci: Department of Computer Engineering, Çankaya University, 06530 Ankara, Turkey
Ziya B. Güvenç: Department of Electronic and Communication Engineering, Çankaya University, 06530 Ankara, Turkey
Hatice Kökten: Department of Physics, Middle East Technical University, 06530 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2004, vol. 15, issue 07, 981-988

Abstract: Using the Voter and Chen version of an embedded-atom model, derived by fitting simultaneously to experimental data both the diatomic molecule and bulk platinum, we have studied the melting behavior of free, icosahedral, 54-, 55- and 56-atom platinum clusters in the molecular dynamics simulation technique. 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 effect of a central atom in the icosahedral structure to the melting process is discussed. The results show that the global minimum structures of the 54-, 55- and 56-atom Pt clusters do not melt at a specific temperature, rather, melting processes take place over a finite temperature range. The heat capacity peaks are not δ-functions, but instead remain finite. An ensemble of clusters in the melting region is a mixture of solid-like and liquid-like clusters.

Keywords: Pt clusters; melting; molecular dynamics; embedded atom method; icosahedron; 36.40.-c; 61.46.+w; 36.40.Ei (search for similar items in EconPapers)
Date: 2004
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DOI: 10.1142/S0129183104006431

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