Density functional theory study of Mg_nNi₂ (n = 1–6) clusters

The geometries of Mg_nNi₂(n = 1–6) clusters are studied by using the hybrid density functional theory (B3LYP) with LANL2DZ basis sets. For the ground-state structures of Mg_nNi₂ clusters, the stabilities and the electronic properties are investigated. The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms. The average binding energies have a growing tendency while the energy gaps have a declining tendency. In addition, the ionization energies exhibit an odd—even oscillation feature. We also conclude that n = 3, 5 are the magic numbers of the Mg_nNi₂ clusters. The Mg₃Ni₂ and Mg₅Ni₂ clusters are more stable than neighbouring clusters, and the Mg₄Ni₂ cluster exhibits a higher chemical activity.