Structural and electronic properties of [formula omitted] ( n = 1–12) clusters: A density functional theory investigation

Abstract

We have systematically studied the structural and electronic properties of LuSi n clusters with density functional theory. Especially, we employ an genetic algorithm (GA) global search to generate more than 300 configurations and to ensure that the lowest-energy structures of LuSi n clusters are reliable. We find that all the most stable structures of LuSi n clusters can be considered as a substitution of Lu atom for a Si atom in the lowest-energy structures of pure Si n + 1 clusters. The magic numbers of the different sized LuSi n clusters appear at n = 5, 8. The HOMO–LUMO gaps ( < 1 eV for n = 1–12) suggest that Lu doping distinctly decreases the conduction band gap and increases metallic properties.