Density functional theory study of Mg₂Ni_n (n=1–8) clusters

The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg₂Ni_n (n=1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital (NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg₂Ni₂, Mg₂Ni₄, and Mg₂Ni₆ clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.