Numerical simulations of the shape and ‘phase transitions’ in finite systems

Molecular simulations are very convenient to get insight into the structure and thermal behaviour of small atomic clusters. In this paper, we show how the classical Monte Carlo method can be used to tackle both the global optimization problem of molecular structure and the finite temperature properties. Smarter schemes to compute the caloric curves are also illustrated in the example of the histogram reweighting method. (Some figures in this article are in colour only in the electronic version)