Structure and dynamics of Lennard-Jones clusters with impurities

Molecular dynamics study of A18B lennard-jones clusters

“…Infrared spectroscopy [3] results on impurity solvation are in good agreement with molecular dynamics simulations [4,5] using Lennard-Jones (L-J) interatomic potentials. Using constant energy Molecular Dynamics (MD) we study in this paper the melting transition, the evaporation and the low-temperature structures of mixed A18 B clusters with L-J interactions for different sets of potential parameters.…”

“…Using constant energy Molecular Dynamics (MD) we study in this paper the melting transition, the evaporation and the low-temperature structures of mixed A18 B clusters with L-J interactions for different sets of potential parameters. Some L-J clusters containing one impurity (A12 B, A13 B and Ass B) have been studied by Garz6n and coworkers [5]. Our interest in A18 B comes from the fact that L-J A19 clusters have a double icosahedral structure at low temperatures and have an enhanced stability with respect to neighbor sizes.…”

Local icosahedral structures in binary-alloy clusters from molecular-dynamics simulation

“…In fact in the case of monatomic species only the interaction potential and the cluster size ͑i.e., the number of particles͒ have to be specified, while in binary systems the relative abundance of the two species, geometric factors ͑i.e., size ratios͒, and parameters relative to the binding energy have to be taken into account. For this reason computational studies on mixtures are rare and focused on specific aspects, like the study of impurities in clusters 9 or the dynamics of phase separation. 10 To start exploring clusters in a binary system it is therefore necessary to reduce the search space by fixing a few parameters and studying the dependence on the remaining ones.…”

“…10 To start exploring clusters in a binary system it is therefore necessary to reduce the search space by fixing a few parameters and studying the dependence on the remaining ones. For instance, both the above referred works by Garzon et al 9 and Clarke et al 10 keep the geometric parameters fixed and vary the energetics. In the present work we decided to cut the parameter space in an orthogonal direction by fixing the energetic parameters and the size of the cluster, and varying particle size and concentration.…”