Structural and Electronic Properties of Pt3 and Pt3m Clusters (M=Au, Ag, Sn, Fe)

With density functional theory, the structural and electronic properties of Pt-3 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 Pt-3. The effect of M doping on electronic properties of Pt-3 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.