Abstract
The structural evolution, electronic property and spectral analysis of YGenq (n = 4–20, q = 0, −1) has been examined under the framework of density functional theory combined with the Artificial Bees Colony and the Saunders ‘Kick’ algorithm. The global minimum structure of the YGen- cluster is recognised by contrasting the simulated and measured photoelectron spectra (PES). Average binding energies, second difference energies, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps are shown as size change and display abnormal stability at n = 16. Natural population analysis (NPA) shows the charge transfer from Ge to Y atom is 4.62 e in YGe16-, forming ionic bonds. HOMO–LUMO orbitals are mainly composed of Ge atoms. Electron localisation function (ELF) reveals the electrostatic force between Y and Ge atoms and the covalent interaction between each two Ge atoms, which is in accordance with the bond analysis. The current work shows that YGe16- is viewed as a promising building block for rare earth-doped semiconductor materials.
GRAPHICAL ABSTRACT
![](/cms/asset/f5f888b3-5d8d-434b-a136-5bc033bff6d9/tmph_a_2189492_uf0001_oc.jpg)
Acknowledgements
J.K.Z. ran the simulations and drafted the manuscript. H.Q.W. designed the study and revised the manuscript. H.-F.L. and B.X., jointly calculated and processed the data. L.Y.J., J.M.Z. and L.X.Q interpreted the results and jointly wrote the manuscript. All authors commented on the manuscript and approved the final version.
Data availability statement
All data generated or analyzed during this study are included in this published article (and its supplementary information files).
Disclosure statement
No potential conflict of interest was reported by the author(s).