Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
