Abstract
The growth pattern of gold clusters containing up to 300 atoms was studied. The interatomic interaction is modeled by Gupta potential with density-functional-theory-fitted parameters. The stable structures of Au13–300 clusters are obtained by dynamic lattice searching (DLS) and DLS with constructed cores (DLSc) methods. In the optimized structures of Au13–88 clusters, most of clusters adopt the decahedral motifs, except for twelve face-centered cubic (FCC) and stacking fault (SF) FCC motifs. With respect to the wide appearance of the three kinds of motifs, corresponding inner cores are constructed in the DLSc method to optimize Au90–300 clusters with several tens number of atoms. Results show that the major motifs are FCC and SF FCC, except for decahedra at Au110, Au160, Au180, Au190, and Au230. Furthermore, the ratio of SF FCC structures is obviously increasing, it can, thus, be deduced that SF FCC motif is more stable in large size gold clusters.
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