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Journal of Physical Chemistry A, Vol.115, No.20, 5021-5026, 2011
Geometry Optimization of Atomic Clusters Using a Heuristic Method with Dynamic Lattice Searching
In this paper, a global optimization method is presented to determine the global-minimum structures of atomic clusters, where several already existing techniques are combined, such as the dynamic lattice searching method and two-phase local minimization method. The present method is applied to some selected large-sized Lennard-Jones (LJ) clusters and silver clusters described by the Gupta potential in the size range N = 13-140 and 300. Comparison with the results reported in the literature shows that the method is highly efficient and a lot of new global minima missed in previous papers are found for the silver clusters. The method may be a promising tool for the theoretical determination of ground-state structure of atomic clusters. Additionally, the stabilities of silver clusters are also analyzed and it is found that in the size range N = 13-140 there exist 12 particularly stable clusters.