A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters

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.

Automated summary

The structural evolution, electronic property and spectral analysis of YGenq (n = 4-20, q = 0, -1) have been investigated using density functional theory combined with the Artificial Bees Colony and the Saunders 'Kick' algorithm. The global minimum structure of YGen- cluster is determined by comparing simulated and measured photoelectron spectra (PES). Changes in average binding energies, second difference energies, and highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps show abnormal stability at n = 16. Charge transfer from Ge to Y atom is observed in YGe16- through natural population analysis (NPA), indicating ionic bonding. HOMO-LUMO orbitals are predominantly composed of Ge atoms. Electron localisation function (ELF) reveals electrostatic forces between Y and Ge atoms and covalent interactions among Ge atoms, consistent with bond analysis. YGe16- is identified as a promising building block for rare earth-doped semiconductor materials.