Citation: Zhao-Feng YANG, Zhen-Zhu CAO, U Rehman Aziz, Ju-Cai YANG. Structural and Electronic Properties of Lutetium Doped Germanium Clusters LuGe_n^(+/0/-) (n = 6~19): A Density Functional Theory Investigation[J]. Chinese Journal of Structural Chemistry, ;2022, 41(3): 220315. doi: 10.14102/j.cnki.0254-5861.2011-3305 shu

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

a.
School of Chemical Engineering, Inner Mongolia University of Technology, and Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, Hohhot 010051, China
b.
School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot 010051, China

Corresponding author: Ju-Cai YANG, yangjc@imut.edu.cn
Received Date: 7 July 2021
Accepted Date: 7 September 2021

Fund Project: the National Natural Science Foundation of China 21863007

Figures(10)

Structural growth mechanism, energetics, and electronic properties of cationic, neutral, and anionic lutetium doped germanium cluster LuGe_n^(+/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 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.
- lutetium doped germanium clusters,
- the ground state structure,
- density functional theory,
- electronic property
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Structural and Electronic Properties of Lutetium Doped Germanium Clusters LuGen(+/0/-) (n = 6~19): A Density Functional Theory Investigation

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通讯作者: 陈斌, bchen63@163.com

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