Abstract
Binary clusters of ionic substances exhibit several properties that make them quite different from homogeneous clusters representable by pairwise Lennard-Jones or Morse potentials. While the potential energy surfaces of clusters of a only a few or several pairs of ions can be explored in microscopic detail, clusters of the size of (KC1)32 must be examined statistically. The stable structures of (KC1)32 can be put into four useful categories: (1) the rocksalt-like ground state (2) slightly defective crystal-like structures (3) “non-wetting” structures that are partly rocksalt-like and partly amorphous and (4) the amorphous structures. A method is presented to estimate the density of configurational states as a function of energy and, from it, the partition function and thermodynamic properties of (KC1)32. Solid and liquid forms of this cluster can coexist in measurable quantities over a significant range of temperatures. However, the times required for the cluster to show ergodic exploration of solid-like and liquid-like regions of phase space is beyond the limits of conventional dynamic simulations.
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