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

YANG Zhao-Feng, CAO Zhen-Zhu, Aziz U Rehman and YANG Ju-Cai*

Chin. J. Struct. Chem. 2022, 41, 2203155-2203165  DOI: 10.14102/j.cnki.0254-5861.2011-3305

March 15, 2022

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

ABSTRACT

Structural growth mechanism, energetics, and electronic properties of cationic, neutral, and anionic lutetium doped germanium cluster LuGen(+/0/-) (n = 6~19) 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 Td 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.


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