Structural and Electronic Properties of Pt3 and Pt3M Clusters (M=Au, Ag, Sn, Fe)

Dong Mei Li

doi:10.4028/www.scientific.net/AMR.463-464.143

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 463-464Structural and Electronic Properties of Pt3 and...

Structural and Electronic Properties of Pt₃ and Pt₃M Clusters (M=Au, Ag, Sn, Fe)

Abstract:

With density functional theory, the structural and electronic properties of Pt3 and Pt3M clusters (M=Au, Ag, Sn, Fe) have been studied. It is found that all the Pt3M clusters show planar and tetrahedral structures and their Pt-Pt bond lengths are larger than the bond lengths of Pt3. The effect of M doping on electronic properties of Pt3 clusters have been investigated. It is found that by adding one M atom, energy gaps of the corresponding clusters become smaller. The calculated results also indicate that M atom makes the highest energy level of Pt atoms shift highly, except for tetrahedral Pt3Au clusters. These may be good for analyzing adsorption problems

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Advanced Materials Research (Volumes 463-464)

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143-146

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https://doi.org/10.4028/www.scientific.net/AMR.463-464.143

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February 2012

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Dong Mei Li

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Cluster, Pt

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