Chacko S, Joshi Kavita, Kanhere D G, Blundell S A
Department of Physics and Center for Modelling and Simulation, University of Pune, Pune - 411 007, India.
Phys Rev Lett. 2004 Apr 2;92(13):135506. doi: 10.1103/PhysRevLett.92.135506.
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 [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.
