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 [<article>G. A. Breaux et al., Phys. Rev. Lett.<coden>PRLTAO</coden><issn>0031-9007</issn> 91, 215508 (2003)<doi>10.1103/PhysRevLett.91.215508</doi></article>]. 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.
- Publication:
-
Physical Review Letters
- Pub Date:
- April 2004
- DOI:
- 10.1103/PhysRevLett.92.135506
- arXiv:
- arXiv:physics/0312110
- Bibcode:
- 2004PhRvL..92m5506C
- Keywords:
-
- 61.46.+w;
- 36.40.Cg;
- 36.40.Ei;
- Electronic and magnetic properties of clusters;
- Phase transitions in clusters;
- Physics - Atomic and Molecular Clusters
- E-Print:
- 4 pages, including 6 figures. accepted for publication in Phys. Rev. Lett