STRUCTURE AND DYNAMICAL PROPERTIES OFAuN,N = 12–14CLUSTERS: MOLECULAR DYNAMICS SIMULATION

Erdem K. Yildirim, Murat Ati̇ş and Zi̇ya B. Güvenç ()
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Erdem K. Yildirim: Department of Physics, Kırıkkale University, Yahşihan, 71451, Kırıkkale, Turkey
Murat Ati̇ş: Department of Physics, Kırıkkale University, Yahşihan, 71451, Kırıkkale, Turkey
Zi̇ya B. Güvenç: Department of Electronic and Communication Engineering, Çankaya University, Balgat, 06530, Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2005, vol. 16, issue 01, 99-116

Abstract: Using molecular dynamics and thermal quenching methods on the basis of Voter–Chen version of the embedded-atom method, we have studied the melting behavior ofAuN(N = 12, 13, 14)clusters. This behavior is described in terms of overall and atom resolved root-mean-square bond-length fluctuations, specific-heat, short- and long-time average coordination numbers of each atom and short-time average temperatures of the clusters. The isomer sampling probabilities are obtained from the thermal quenching of the molten clusters, and their energy-spectrum widths are investigated. Phase change of a cluster takes place with the collective and simultaneous motion of all the atoms.

Keywords: Cluster; gold; Au; molecular dynamics; embedded-atom methods; melting (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0129183105006966

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