Determination of the structure of mixed argon-xenon clusters using a finite-temperature, lattice-based Monte Carlo method

The energy-optimized structures of all mixed Ar–Xe clusters containing 7, 13, and 19 atoms have been determined using a finite-temperature, lattice-based Monte Carlo procedure, which incorporates a highly efficient, memoryless, quasi-Newton-like conjugate gradient algorithm. This involves locating the global minima on the corresponding potential energy surfaces constructed from pairwise-additive Lennard-Jones potentials. For these systems, this optimization procedure has been found to be much more efficient than the more generally applicable simulated annealing method. Based on these energy-optimized structures, substitution sequences have been presented and discussed.