Polonium: Structural Evolution, Electronic Properties, and Decay Dynamics Simulation at Cluster Size

Metal polonium is the only element known to form in a simple cubic lattice, but the structural configurations of polonium clusters are understudied. Studying the structural evolution and electronic properties of Po clusters provides valuable insights into group VIA clusters and radioactive clusters. In this study, the low-energy structures and isomers of the Po_n^0/– (n = 3–18) clusters are determined through a combination of the CALYPSO method and density functional theory (DFT) calculations. Calculated results show that all the ground-state geometries and most of the isomers are cyclic structure. The Po₈ cluster with high symmetry (D_4d) is an interesting crown-ring structure that exhibits high stability. The structure of Po₈ is highly similar to that of S₈, Se₈, and Te₈. In the analysis of MOs and AdNDP, it is found that hybridization of the 6p orbital and formation of π-bonds are important for the establishment of its crown-ring structure. In addition, the dissociation rate of Po clusters in the 300–400 K range is comparable to the decay rate of ²¹⁰Po. The simulations of the decay dynamics reveal the effect of the recoil energy on the potential energy.