Abstract
Geometric structures of Fe6-xSix(x=1-5) clusters have been systematically studied at the BPW91 level by density-functional theory (DFT). Calculated results show that the Fe atoms of the lowest-energy structures of Fe6-xSix clusters tend to go together, and Si atoms tend to occupy surface site bonding with iron atoms as many as possible. Further, we analyze the stability of the lowest-energy structures of Fe6-xSix clusters, and the corresponding results of the HOMO, LUMO as well as the HOMO-LUMO energy gap show that the Fe5Si and Fe4Si2 clusters have special stability.
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