Melting and evaporation transitions in small Al clusters: canonical Monte-Carlo simulations

A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the signatures in the specific heat and the root mean square of the bond lengths δB (Berry parameter) by means of Monte-Carlo simulations of Al clusters modelled by Gupta potentials. Clear signatures of a melting transition appear for N ∼ 6 atoms. Closed-shell effects are shown for clusters with up to 56 atoms. The melting transition is compared in detail with the dissociation transition, which induces a second and possibly much larger local maximum in the specific heat at higher temperatures. Larger clusters are shown to fragment into dimers and trimers, which in turn dissociate at higher temperatures. PACS. 61.46.+w Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals – 65.80.+n Thermal properties of small particles, nanocrystals, nanotubes