Competition between supercluster and stuffed cage structures in medium-sized Ge(n) (n=30-39) clusters.
We have performed an unbiased global search for the geometries of low-lying Ge(n) clusters in the size range of 30</=n</=39 using genetic algorithm incorporated with a tight-binding model. Density functional theory calculations were carried out to further optimize the isomer structures. Ge(n) (n=30-39) clusters prefer the motif of supercluster structures stacked by several stable subunits such as Ge(10) and Ge(6), connecting via a few bridging atoms. Size-dependent cluster properties such as binding energy, HOMO-LUMO gaps, and ionization potentials were discussed and compared with experiments.
Wang
Lu
L
State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China.
Zhao
Jijun
J