| Literature DB >> 15089626 |
S Chacko1, Kavita Joshi, D G Kanhere, S A Blundell.
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.Entities:
Year: 2004 PMID: 15089626 DOI: 10.1103/PhysRevLett.92.135506
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161