Structure and Properties of 1237 Low-Lying Isomers of Magnesium Clusters Mgn (n=2-32) Predicted with the DFT Global Optimization

The global structure optimizations were carried out for the clusters Mg-n (n = 2-32) at the DFT (BP86/6-31G*) level of theory. The binding energies, structural parameters, and their dependence on the cluster size and morphology were analyzed for the whole set of optimized isomers (1237 structures in total). Vibrational frequencies and thermodynamic functions (internal energy, enthalpy, and Gibbs free energy) were calculated for the most stable isomers. In the range of n = 20-32, some predicted structures were found to be more stable in energy than the global minima found earlier by the linear scaling DFT methods. Additional tube-like isomers which were not described earlier were found for some n in this range. The relationship between the cluster nuclearity and various morphology parameters (shape deformation parameters, average coordination numbers, and core/shell structures) as well as mechanical hardness/softness were discussed.

Automated summary

Global structure optimizations were performed for the clusters Mg-n (n = 2-32) using DFT method. The study analyzed the binding energies, structural parameters, and their relationship with cluster size and morphology. The results revealed the existence of more energetically stable structures and the discovery of tube-like isomers previously unknown. Additionally, the relationship between cluster nuclearity and morphology parameters, as well as mechanical hardness/softness, was discussed.