Structural and electronic properties of Sn substituted Cun (n=10, 13) clusters: A First Principles Study

Here we present the structural and electronic properties of free and tin substituted copper Cun-mSnm (n=10, 13; m=0, 1, 2) clusters. The ground state properties have been calculated using plane wave based pseudopotential approach under the spin-polarized density functional theory. The results show that Cu-13 cluster favors a stacked layer structure over the spherically symmetric icosahedron structure. The substitution of Cu atoms by Sn changes the relative stability pattern of the Cu-13 isomers. Moreover, Sn atoms favor to substitute the surface Cu atoms than Cu atom at the center. Thus it is predicted that for bimetallic Cu-Sn nanoclusters, segregation of Sn atoms to the outer surface will lead to significant change in the chemical reactivity.