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Critical Size Of Transitional Copper Clusters For Ground State Structure Determination: Empirical And Ab Initio Study

Y. Park, I. Hijazi
Published 2012 · Chemistry

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We studied a critical size of copper (Cu) clusters where the electronic effect and the size effect on the ground state structure become weaker. Identification of these transitional clusters thus provides with the means to efficiently determine the ground state structure of large clusters using density functional theory (DFT). Our work indicated that beyond the critical size of the transitional cluster, geometrical effects become important, and the putative global minimum structure obtained from an empirical method can be used as an initial structure to determine the true ground state structure using DFT. Structural evolution of ground states was also presented with an increase in the cluster size. To investigate low-lying structures of Cu, we used a Monte Carlo (MC)-simulated annealing method that employs the aggregate-volume-bias MC algorithm. Incorporated in the MC method is an embedded atom method potential developed by the authors. This search method identified the low-lying structures in an effective manner.
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