Modeling possible structural transitions in aluminum and lead nanoclusters

Abstract

The boundaries of thermal stability of the initial fcc phase in aluminum and lead clusters up to 3 nm in diameter have been investigated by the method of molecular dynamics using a modified tight-binding potential TB-SMA. It is shown that in small Al and Pb clusters the initial fcc phase passes into different structural modifications due the temperature factor. The polytype transition temperature has been found to approach the cluster melting temperature with an increase in the nanoparticle size. It is established that geometric “magic” numbers play an important role in the formation of structure of Al clusters (in contrast to Pb clusters).