Physical cluster free energy from liquid-state perturbation theory

Abstract

Toxvaerd's extension of the Barker-Henderson perturbation theory to a nonuniform fluid is used to calculate the total free energy of clusters of Lennard-Jones 12-6 atoms. The theory predicts a minimum free energy density profile for two chosen cluster sizes, 43-atoms and 87-atoms, and the free energy values and profiles agree very well with recent Monte Carlo experiments for such clusters. Copyright ©1974 American Institute of Physics.