Abstract
The effect of double zirconium atoms doping on the geometries and electronic properties of charged Si n clusters have been studied using the density functional theory at B3LYP level. Compared with neutral Zr2Si n clusters, the structures of lowest-energy Zr2Si n ±1 clusters shown different appearances except for Zr2Si2,4,7,8 −1 and Zr2Si1,4,6–8 +1. The analysis of stabilities indicated that the Zr2Si2,6 −1 and Zr2Si10 +1 are the magic clusters and the stabilities of Zr2Si n cluster can be enhanced by gain or lost electron. The analysis of internal charge transfer revealed that strong spd hybridization exists in the Zr atoms. The results of electron localization function indicated the presence of the weak ionic bond between Zr and Si atoms. Finally, the ionization potential and electron affinity are discussed.
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