Geometrical structures of gold clusters on Gupta and Sutton-Chen potentials

Abstract

The putative stable structures of Au clusters are investigated up to 200 atoms. The interaction of Au atoms is described by Gupta potential and Sutton-Chen potential with experimental-fitted parameters and Sutton-Chen potential with density-functional-theory (DFT)-fitted parameters. The stable structures of Au clusters are optimized by dynamic lattice searching (DLS) and DLS with constructed cores (DLSc) methods. The topological geometries, growth patterns, and energies of Au3–38 clusters for both potentials are studied, and their difference could be found from the second finite difference of the energy. Furthermore, for both potentials of Au100–200 clusters, the dominant motif is decahedron, except for face-centered-cubic (fcc) structures at Au150 and Au160 and stacking fault (SF) fcc motif at Au130 and Au140 of Sutton-Chen potential.