Structural and Electronic Properties of Lutetium Doped Germanium Clusters LuGen(+/0/-) (n=6～19): A Density Functional Theory Investigation

作者：Yang Zhao-Feng; Cao Zhen-Zhu; Rehmana, Aziz U.; Yang Ju-Cai^*

来源：Chinese Journal of Structural Chemistry, 2022, 41(3): 2203155-2203165.

DOI：10.14102/j.cnki.0254-5861.2011-3305

• lutetium doped germanium clusters
• the ground state structure
• density functional theory
• electronic property

Structural growth mechanism, energetics, and electronic properties of cationic, neutral, and anionic lutetium doped germanium cluster LuGen(+/0/-) (n = 6 similar to 19) were comprehensively studied by the ABCluster unbiased global search technique with a hybrid density functional theory approach. Compared to the experimental PES, the anion evolution of structure can be clearly defined as four-phase: from the adsorbed to the link structure, then to the half cage motif, and finally to the endohedral structure. The results revealed that the LuGe16- as Frank-Kasper structure with high symmetry of T-d can greatly enhance the stabilities. Doped structures have shown thermodynamic stability and appropriate energy gap. These materials are suitable semiconductors. Various approaches, including quasi-spherical geometry with closed-shell model, aromaticity, UV-Vis spectra, density of states (DOS) and partial density of states (PDOS) were applied to further support the results.

• 单位
  内蒙古工业大学