53 citations · 57 across the 3 of their papers we have counts for
6 papers
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…
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…
Statistical evaporation of rotating clusters
F. Calvo, P. Parneix
Unimolecular evaporation in rotating atomic clusters is investigated using phase space theory (PST) and molecular dynamics simulations. The rotational densities of states are calcu…
Entropic effects on the structure of Lennard-Jones clusters
Jonathan P. K. Doye, Florent Calvo
We examine in detail the causes of the structural transitions that occur for those small Lennard-Jones clusters that have a non-icosahedral global minima. Based on the principles l…
Modelling the structure of clusters of C_60 molecules
Jonathan P. K. Doye, David J. Wales, Wolfgang Branz +1
We locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15…
Entropic effects on the Size Evolution of Cluster Structure
Jonathan Doye, Florent Calvo
We show that the vibrational entropy can play a crucial role in determining the equilibrium structure of clusters by constructing structural phase diagrams showing how the structur…