Pentagonal bipyramid-shaped REGe6? (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments

The geometries, electronic, and magnetic properties in a series of rare-earth (RE) metal atoms (Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) doped Ge clusters, REGe6 , are investigated using density functional theory calculations and the results are compared with experimental literature data. It was found that all REGe6  clusters have similar pentagonal bipyramid structures, where the RE atom is located at the top (or side) of the pentagonal bipyramid. Natural population analysis reveals that the electrons always transfer from the RE atom to parent germanium atoms. The spin density and the density of states diagrams visually showed that the magnetic moments increase monotonically from Sc to Eu, which mainly derive from the contribution of the RE atoms. Isochemical shielding surfaces analyses indicate that the most regions of the REGe6  clusters (i.e., the pentagonal and the tetragonal ring in REGe6 ) exhibit strong aromaticity compared with the benzene ring.

Automated summary

This study investigates the geometries, electronic, and magnetic properties of rare-earth (RE) metal atom-doped Ge clusters using density functional theory calculations. The results show similar pentagonal bipyramid structures for all REGe6  clusters, with electron transfer from the RE atom to germanium atoms. The magnetic moments increase monotonically with the increase of the RE atom, and the clusters exhibit strong aromaticity.