Structural and electronic properties for Be-doped Pt ( = 1-12) clusters obtained by DFT calculations.

In this work, we have performed a computational study on the structure and electronic properties for Be-doped Pt ( = 1-12) clusters in the framework of density functional theory (DFT). The most stable structures of the clusters are obtained by a structure search procedure based in simulated annealing. The results show that the PtBe clusters adopt compact structure motifs with Be situated at the edge sites while only in PtBe the Be atom occupies the center site.