부산대학교 도서관

The solid-liquid and the liquid-gas like phase transitions have been identified in the case of “caged” mixed atomic ArxNe13-x clusters with 0 ≤ x ≤ 13. An artificial repulsive potential of spherical symmetry prevents the loss of atoms from the cluster. The thermodynamical functions have been calculated for different values of the radius of the sphere. The sensitivity of heat capacity to the radius of the sphere allows to assign the nature of the phase transitions observed. Around the energy associated to the liquid-gas transition, molecular dynamics simulations have been performed in order to analyse the evaporation dynamics of the corresponding free clusters. The analysis of MD trajectories shows that the occurrence of “boiling” is related to the tendency of the cluster to undergo multiple evaporation events. The kinetic energy release in this regime is analysed in an attempt to check its capability to probe the phase transitions. [ABSTRACT FROM AUTHOR]