Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters

The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd₁₂M (M=Sc-Ni) are studied using the semi-core pseudopots density functional theory. The groundstate geometric structure of the Pd₁₂M cluster is probably of pseudoicosahedron. The I_h-Pd₁₂M cluster has the most thermodynamic stability in five different symmetric isomers The energy gap shows that Pd₁₂M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd₁₂M cluster. The magnetic moment of Pd₁₂M varies from 0 to 5 μ_B, implying that it has a potential application in new nanomaterials with tunable magnetic properties.