Phase Changes in Selected Lennard-Jones X_13-nY_n Clusters

Authors

Dubravko Sabo
Cristian Predescu
J. D. Doll
David L. Freeman, University of Rhode IslandFollow

Document Type

Article

Date of Original Version

7-8-2004

Department

Chemistry

Abstract

Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_13-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.

Citation/Publisher Attribution

Sabo, D., Predescu, C., Doll, J. D., & Freeman, D. L. (2004). Phase Changes in Selected Lennard-Jones X_13-nY_n Clusters. Journal of Chemical Physics, 121(2), 856-867. doi: 10.1063/1.1759625

Available at: http://dx.doi.org/10.1063/1.1759625

Publisher Statement

© 2004 American Institute of Physics.