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Projects about magnesium-based doped of transition metal have constantly attracted much attention in cluster science, while the research of Co, Fe, Ni doped Mid-Sized Mg16 clusters has not been reported. Here, the geometric construction and electronic properties of neutral and negative Mg16X (X = Co, Fe, Ni) clusters were researched by unbiased CALYPSO structure search codes and subsequent DFT calculations at the B3PW91 level. The results show that Fe and Co atoms are more likely to replace the central bits of the caged Mg170/− cluster, but the excellent and stable configuration of the Mg170/− cluster is perfectly maintained. Simultaneously, the doping of Co and Fe can cause the cluster to produce the corresponding magnetic moment. The caged Mg16Co− clusters with a central Co atom have good binding energy, local charge transfer and HOMO–LUMO gap according to stability analysis, which indicates that Mg16Co− clusters has better relative stability. In addition, it is found that there is an intense interaction between Mg-3s, p and Co-3d AO (molecular orbitals) through the analysis of molecular orbitals and adaptive natural density partitioning (AdNDP), which may be the main reason for the high stability of Mg16Co− clusters. [ABSTRACT FROM AUTHOR]

Divalent metal clusters, such as alkaline-earth metal clusters, have drawn extensive attention because of the appealing size-evoked nonmetal-to-metal transition and attractive characters related to the size, shape, and doping of clusters. Herein, the structural properties of small-size neutral and anionic Mgn+1 and BaMgn (n = 2–10) clusters are investigated thoroughly through a combination of the CALYPSO software package and DFT optimization. The final calculation results indicate that with the increase in Mg atom number, Ba atoms are inclined to substitute Mg atoms located at the skeleton convex cap. What is worth mentioning is that BaMg9 cluster which presents tower framework possesses excellent stability in specified size range on account of the detailed analysis of bond energy, second-order energy difference, and the charge transfer. In addition, the analysis of the bonding characteristics manifests that the strong s–p interaction between Ba and Mg atomic orbitals is conducive to the improvement in the stability of BaMg9. [ABSTRACT FROM AUTHOR]