Melting of Lennard-Jones rare gas clusters doped with a single impurity atom

Abstract

Single impurity effect on the melting process of magic number Lennard-Jones, rare gas, clusters of up to 309 atoms is studied on the basis of Parallel Tempering Monte Carlo simulations in the canonical ensemble. A decrease on the melting temperature range is prevalent, although such effect is dependent on the size of the impurity atom relative to the cluster size. Additionally, the difference between the atomic sizes of the impurity and the main component of the cluster should be considered. We demonstrate that solid-solid transitions due to migrations of the impurity become apparent and are clearly differentiated from the melting up to cluster sizes of 147 atoms.

References in corpus (6)

• Parallel Tempering: Theory, Applications, and New Perspectives
• Mapping the magic numbers in binary Lennard-Jones clusters
• Structural transitions in the 309-atom magic number Lennard-Jones cluster
• Composition-induced structural transitions in mixed rare-gas clusters
• Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters
• Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X_(13-n)Y_n system