The structure and thermodynamics of binary microclusters: A Monte Carlo simulation

Abstract

The Monte Carlo computer simulation technique of classical statistical mechanics is employed to determine the structure and thermodynamics of binary microclusters of Lennard-Jones atoms as a function of cluster size, composition and temperature. Further, amorphous microclusters are prepared by a Monte Carlo quench, and their structural properties are examined. The properties of interest include the internal energy, instantaneous "snapshot" pictures of the microcluster's atomic configuration, and the single-particle and pair distribution functions. The Lennard-Jones potential parameters are chosen to model Ar13, Ar7Kr6, Ar36Kr19 and Ar19Kr36, as well as to crudely model the bimetallic clusters of Cu19Ni36, Cu19Ru36 and Cu19Os36. A large variety of interesting features associated with these systems are described. © 1978.