Structural and Electronic Properties of Bimetallic AgnPd-(n =1 ~5) Cluster
Journal Title: 河南科技大学学报（自然科学版） - Year 2016, Vol 37, Issue 1
Abstract
The structure and electronic properties of bimetallic AgnPd-(n =1 ~ 5) cluster anions were investigated by density functional method( PW91PW91) with LANL2 DZ basis set. The results show that the doping of Pd atoms can enhance the stability of Agn(n = 1 ~ 5) clusters,and the average atomic bond energy gradually increases with the increasing of cluster size. Excepting Ag5Pd-has three-dimensional structure,other anionic clusters possess planar structure. The calculation results of dissociation energy show that Ag Pd-and Ag3Pd ~- prefer to eject a single Pd atom,while Ag2Pd-,Ag4Pd-and Ag5Pd-prefer to eject a single Ag atom.
Authors and Affiliations
Junna LIU, Huabo LI, Shuang ZHAO, Jun ZHANG
Keywords
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