Structural Transition in Hot Small Clusters
D. I. Zhukhovitskii
Joint Institute of High Temperatures,
Russian Academy of Sciences,
Izhorskaya ul. 13, Bd. 2, Moscow, 125412 Russia
Abstract—At relatively high temperatures (higher than the melting temperature of a liquid), clusters existing in the supersaturated vapor are characterized by an intense internal motion of molecules. The virtual chains model of small "hot" clusters is proposed, which assumes that the number of bonds in small clusters is minimal, and that their structure is chainlike. Interpolation formulas for extensive thermodynamic functions of a cluster containing arbitrary number of atoms are found. Validity of model assumptions are verified by the molecular dynamics simulation for the ensemble with constant temperature and pressure. Simulation results are discussed, among which are the average potential energy of a cluster, the radial distribution function, and topological structure of clusters. Numerical results validate the basic assumption of proposed model.