The Thermodynamics of Large Clusters

One reason that clusters are interesting is that they allow one to see how bulk properties emerge as the cluster size increase. For this reason there has been much focus on the thermodynamic properties of clusters, in particular on how the melting transition emerges and evolves with size. For example, one difference from bulk is that the surface can play a much greater role, since the proportion of atoms on the surface of a cluster is high.

However, studying the melting properties of clusters is extremely challenging both experimentally and computationally. The challenge for computation is that the simulations required to achieve equilibrium can be very long, and this has only recently become computationally feasible for larger clusters. Results for Lennard-Jones clusters indicate that as the size increases, the melting transition does not evolve smoothly to bulk, but that the nature of the transition actually becomes more complicated as the size increases.

This project would involve computing the thermodynamic properties of large metal clusters, particularly for those systems for which surface melting is likely to occur.

• E.G. Noya and J.P.K. Doye, J. Chem. Phys. 124, 104503 (2006)
  Structural transitions in the 309-atom magic number Lennard-Jones cluster