Structural and electronic properties of LuSin (n=1-12) clusters: A density functional theory investigation

We have systematically studied the structural and electronic properties of LuSin 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 LuSin clusters are reliable. We find that all the most stable structures of LuSin clusters can be considered as a substitution of Lu atom for a Si atom in the lowest-energy structures of pure Sin+1 clusters. The magic numbers of the different sized LuSin clusters appear atn = 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. (c) 2008 Elsevier B.V. All rights reserved.