Structural exploration of Au _x M^- (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 _x M^- (x = 9-12; M = Si, Ge, Sn) clusters. The most interesting finding in the structural study of Au _x Si^- (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 _x M^- (x = 9-12; M = Ge, Sn) clusters have quasi-planar structures, which suggests a lower tendency of sp³ hybridization and a simi

SUBMITTER: Huang P 

PROVIDER: S-EPMC9061163 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature