Geometric structures of Ge(n) (n=34-39) clusters.
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).
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, People's Republic of China.
Wei
W
Qin
Wen-Cai
WC
Lu
Qing-Jun
QJ
Zang
Li-Zhen
LZ
Zhao
Guang-Ju
GJ
Chen
C Z
CZ
Wang
K M
KM
Ho