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 Ar 13 , Ar 7 Kr 6 , Ar 36 Kr 19 and Ar 19 Kr 36 , as well as to crudely model the bimetallic clusters of Cu 19 Ni 36 , Cu 19 Ru 36 and Cu 19 Os 36 . A large variety of interesting features associated with these systems are described.

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