Deep insights into rare-earth doped clusters: A comprehensive first-principles exploration

Developing advanced materials with enhanced properties is a significant pursuit in materials science, and doping with rare-earth elements in clusters is a promising strategy. Yet, there is an insufficient understanding of the specific effects of such doped clusters, especially those with pentagonal bipyramidal structures, on material properties. To address this issue, we employed first-principles calculations to investigate the stability and aromaticity of RESn6- (RE = Sc, Y, La, Ce, Pr, Nd) clusters. Our results reveal that the 4 f orbitals of the rare-earth elements mainly influence the magnetic moments of the clusters. The ultraviolet-visible absorption spectra and ab initio molecular dynamics approach illustrate the ground state configuration's optical properties and thermal stability. Bonding investigations suggest the existence of spatial steric hindrance and ionic and covalent bonds within the structure. Moreover, the iso-chemical shielding surfaces and the gauge-including magnetically induced currents confirm the significant aromaticity of the RESn6- clusters. This research fills the knowledge gap regarding the detailed properties of these specific clusters, providing crucial theoretical support for the design and synthesis of tin-based nanomaterials and thus facilitating the development of advanced functional materials.