Geometric structures of Gen (n=34–39) clusters

Abstract

The structures of Ge(n) (n=34-39) clusters were searched by a genetic algorithm using a tight-binding interatomic potential. First-principles calculations based on density functional theory were performed to further identify the lowest-energy structures. The calculated results show that Ge(n) (n=34-39) clusters favor prolate or Y-shaped three-arm structures consisting of two or three small stable clusters (Ge(6), Ge(7), Ge(9), or Ge(10)) linked by a Ge(6) or Ge(9) bulk unit. The calculated results suggest the transition point from prolate to Y-shaped three-arm structures appears at Ge(35) or Ge(36).