Structural exploration of AuxM− (M = Si, Ge, Sn; x = 9–12) clusters with a revised genetic algorithm

Abstract

We used a revised genetic algorithm (GA) to explore the potential energy surface (PES) of Au_xM⁻ (x = 9–12; M = Si, Ge, Sn) clusters. The most interesting finding in the structural study of Au_xSi⁻ (x = 9–12) is the 3D (Au₉Si⁻ and Au₁₀Si⁻) → quasi-planar 2D (Au₁₁Si⁻ and Au₁₂Si⁻) structural evolution of the Si-doped clusters, which reflects the competition of Au–Au interactions (forming a 2D structure) and Au–Si interactions (forming a 3D structure). The Au_xM⁻ (x = 9–12; M = Ge, Sn) clusters have quasi-planar structures, which suggests a lower tendency of sp³ hybridization and a similarity of electronic structure for the Ge or Sn atom. Au₉Si⁻ and Au₁₀Si⁻ have a 3D structure, which can be viewed as being built from Au₈Si⁻ and Au₉Si⁻ with an extra Au atom bonded to a terminal gold atom, respectively. In contrast, the quasi-planar structures of Au_xM⁻ (x = 9–12; M = Ge, Sn) reflect the domination of the Au–Au interactions. Including the spin–orbit (SO) effects is very important to calculate the simulated spectrum (structural fingerprint information) in order to obtain quantitative agreement between theoretical and future experimental PES spectra.