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Technical Report CMS-TR-20031211


Title Why Do Gallium Clusters Have a Higher Melting Point than the Bulk?
Author/s S. Chacko, Kavita Joshi
Department of Physics, Savitribai Phule Pune University, Pune 411 007 India


D. G. Kanhere
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India


S. A. Blundell
Département de Recherche Fondamentale sur la Matière Condensée, CEA-Grenoble/DSM 17 rue des Martyrs, F-38054 Grenoble Cedex 9, France
Abstract Density functional molecular dynamical simulations have been performed on Ga17 and Ga13 clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [G. A. Breaux et al., Phys. Rev. Lett. 91, 215508 (2003)]. The specific-heat curve, calculated with the multiple-histogram technique, shows the melting temperature to be well above the bulk melting point of 303 K, viz., around 650 and 1400 K for Ga17 and Ga13, respectively. The higher-than-bulk melting temperatures are attributed mainly to the covalent bonding in these clusters, in contrast with the covalent-metallic bonding in the bulk.
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Citing This Document S. Chacko, Kavita Joshi, D. G. Kanhere, and S. A. Blundell , Why Do Gallium Clusters Have a Higher Melting Point than the Bulk? . Technical Report CMS-TR-20031211 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2003); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc. Published as Physical Review Letters 92, 135506 (2004)
Contact kanhere AT unipune.ac.in
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