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

  • Tsai N
  • Abraham F
  • Pound G
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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, Ar36Kr19and Ar19Kr36, as well as to crudely model the bimetallic clusters of Cu19Ni36, Cu19Ru36and Cu19Os36. A large variety of interesting features associated with these systems are described. © 1978.

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  • Nan Hsiung Tsai

  • Farid F. Abraham

  • G. M. Pound

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