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Comment on ``Strontium clusters: Many-body potential, energetics, and structural transitions'' [J. Chem. Phys. 115, 3640 (2001)]
Jonathan P. K. Doye, Florent Calvo
Parallel tempering simulations for Sr_34 and Sr_61 indicate that, contrary to Wang et al.'s predictions [J. Chem. Phys. 115, 3640 (2001)], there are no solid-solid transitions for…
Some Further Results for the Stationary Points and Dynamics of Supercooled Liquids
David J. Wales, Jonathan P. K. Doye
We present some new theoretical and computational results for the stationary points of bulk systems. First we demonstrate how the potential energy surface can be partitioned into c…
A model metal potential exhibiting polytetrahedral clusters
Jonathan P. K. Doye
Putative global minima have been located for clusters interacting with an aluminium glue potential for N<190. Virtually all the clusters have polytetrahedral structures, which for…
Comment on ``Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids'' [J. Chem. Phys. 116, 10297 (2002); cond-mat/0203301]
Jonathan P. K. Doye, David J. Wales
Recently, the properties of supercooled liquids have been studied by mapping instaneous configurations onto minima of the gradient squared. It was originally suggested that this ma…
The structure of small lead clusters
Jonathan P. K. Doye, Shaun C. Hendy
We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not fac…
Surface-reconstructed Icosahedral Structures for Lead Clusters
Shaun C. Hendy, Jonathan P. K. Doye
We describe a new family of icosahedral structures for lead clusters. In general, structures in this family contain a Mackay icosahedral core with a reconstructed two-shell outer-l…