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The structure of binary Lennard-Jones clusters: The effects of atomic size ratio
Jonathan P. K. Doye, Lars Meyer
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest sta…
Structural transitions in the 309-atom magic number Lennard-Jones cluster
Eva G. Noya, Jonathan P. K. Doye
The thermal behaviour of the 309-atom Lennard-Jones cluster, whose structure is a complete Mackay icosahedron, has been studied by parallel tempering Monte Carlo simulations. Surpr…
Melting of aluminium clusters
Eva G. Noya, Jonathan P. K. Doye, Florent Calvo
The melting of Al clusters in the size range 49 <= N <= 62 has been studied using two model interatomic potentials. The results for the two models are significantly different. The…
Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour
Eva G. Noya, Jonathan P. K. Doye, David J. Wales
Putative global minima of sodium clusters with up to 380 atoms have been located for two model interatomic potentials. Structures based upon the Mackay icosahedra predominate for b…
Lead clusters: different potentials, different structures
Jonathan P. K. Doye
The lowest-energy structures of lead clusters interacting via a Gupta potential are obtained for N<151. Structures based on Marks decahedra dominate at the larger sizes. These resu…