ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455874
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