Structural and Electronic Properties of Pt3 and Pt3M Clusters (M=Au, Ag, Sn, Fe)
2012 ◽
Vol 463-464
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pp. 143-146
Keyword(s):
Good For
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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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