Structural, Electronic, and Magnetic Properties of MB n (M = Y, Zr, Nb, Mo, Tc, Ru, n ≤ 8) Clusters

The geometries, stabilities, electronic, and magnetic properties of MB n (M = Y, Zr, Nb, Mo, Tc, Ru, n ≤ 8) clusters have been systematically investigated by density functional theory. It is shown that the lowest energy structures of MB n (n ≤ 3) clusters can be obtained by substituting one B atom in the lowest energy structures of B n+1 clusters in most cases. After n ≥ 8, the 3D configurations prevail and become the lowest-energy structures. The second-order energy difference and the dissociation energy show YB7, ZrB7, NbB6, MoB6, TcB6, RuB6 clusters possess relatively higher stabilities. The doped-M atoms improve the chemical activity of the host clusters in most cases; but different M atom has different effect on B atom’s electronic structure. The binding strengths are strong between M and B n , which plays an important role in the M–B growth mechanisms. It is interesting that the relative orientation between the magnetic moments of the M (M = Zr, Nb, Mo, Tc, Ru) atoms and those of its neighboring B atoms exhibits ferromagnetic or antiferromagnetic alignment in contrast to the ferromagnetic alignment of YB n .