title: Why do gallium clusters have a higher melting point than the bulk?
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 [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.
authors.affiliation: Department of Physics and Center for Modelling and Simulation, University of Pune, Pune - 411 007, India.
authors.forename: S
authors.initials: S
authors.lastname: Chacko
authors.forename: Kavita
authors.initials: K
authors.lastname: Joshi
authors.forename: D G
authors.initials: DG
authors.lastname: Kanhere
authors.forename: S A
authors.initials: SA
authors.lastname: Blundell