Simulation of the formation process for small neutral xenon clusters

In this work we introduce a simulation method for the formation of neutral xenon clusters from dense gaseous xenon at high temperatures. The xenon atoms are subject to simulated annealing in a volume confinement. Repeated calculations on neutral Xe13, Xe19 and Xe23 persistently result in perfect icosahedral structures from completely randomized initial configurations and for a wide range of annealing rates. The icosahedral structures are consistent with the experimentally observed magic-number patterns for charged clusters and heteroclusters. Our computational results are in line with previous thermodynamic and potential-energy-minimum calculations. The final cluster structures are not affected by the choice of the two-body potential. Furthermore, the formation of the clusters starts at relatively high temperatures.