Abstract
Molecular dynamics (MD) simulations have been run to study the evaporation process of a model Lennard-Jones cluster, namely ArnXm, in which X is an artificial atom whose properties can be adjusted. The influence of changes in its Lennard-Jones parameters (binding energies D and distance σ) and its mass has been explored in a systematic way in the case of various seven-atom clusters on: (i) The outcome of Ar3X4 evaporation (chemical composition of the product cluster) and (ii) the evaporation rate constant in the series of Ar7−mKrm. It is shown that a proper choice of the X atom parameters allows to enhance the evaporation rate constant of ArnX in a way which enables to explore by MD the dynamics at much lower values of internal energy. Consequently the “melting” transition in Ar7 and Ar13 product clusters can be investigated by the analysis of the mean kinetic-energy release. In the latter case it is shown to be in excellent agreement with phase space theory predictions.
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