Date of Original Version
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X13-nY (where n=1, 2, 3)are presented. The total energy, heat capacity, and first derivative of the heat capacity as a function of temperature are calculated by using the classical and path integral Monte Carlo methods combined with the parallel tempering technique. A modification in the phase change phenomena from the presence of impurity atoms and quantum effects is investigated.
Sabo, Dubravko, Christian Predescu, J. D. Doll and David L. Freeman. ʺPhase Changes in Selected Lennard-Jones X13-nYn Clusters.ʺ Journal of Chemical Physics. 121(2):856-867. 2004.