engleski

Kick: a stochastic search procedure for locating neutral gold nanoclusters

In our research, we employed the "kick" stochastic search method to reproduce the Au(n) nanoclusters documented in previous studies. This method stands out for its simplicity and unbiased nature, as it only requires a single click to generate results, eliminating the need for chemical intuition. To assess the performance of the kick method, we compared it with other methods available in the literature, and we achieved favourable results. Using the kick method, we generated geometries for Au(n) clusters with an even number of atoms. These generated structures were subsequently optimized using Gaussian software, employing the M06L and BP86 functionals in conjunction with the LANL2DZ basis set. Through the optimization process, we successfully located all the clusters that had been previously reported in the literature. Moreover, we discovered additional stable structures that had not yet been documented. We conducted our search on Au4, Au6 and Au8 clusters and using the Kick method could locate both minima and higher order stationary points.

stochastic search, PES, kick, gold, nanocluster

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