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, D., Predescu, C., Doll, J. D., & Freeman, D. L. (2004). Phase Changes in Selected Lennard-Jones X13-nYn Clusters. Journal of Chemical Physics, 121(2), 856-867. doi: 10.1063/1.1759625
Available at: http://dx.doi.org/10.1063/1.1759625