\begin{document}$ {\text{REB}}_n^ - $\end{document} (RE = La, Sc; n = 6, 8) are investigated with the artificial bee colony algorithm combined with density functional theory calculations at the PBE0/RE/SDD//B/6-311+G* level of theory. Calculations show that the ground state structures of \begin{document}$ {\text{REB}}_n^ - $\end{document} (RE = La, Sc; n = 6, 8) are all of C2 symmetry, and the doped lanthanide atom is located in a “boat-shaped” structure at the top center. By comparing with the experimental photoelectron spectra, it is confirmed that the ground state structure of \begin{document}$ {\text{LaB}}_{8}^ - $\end{document} is a “zither-like” three-dimensional structure, and the ground state structure of \begin{document}$ {\text{ScB}}_{8}^ - $\end{document} is an “umbrella” structure with C7v symmetry formed by the scandium atom at the “umbrella handle”. The electron localization between RE—B is not as good as that between B—B. The simulated photoelectron spectra have similar spectral characteristics to the experimental results. The lowest energy structures of \begin{document}$ {\text{LaB}}_{6}^ - $\end{document} and \begin{document}$ {\text{ScB}}_{6}^ - $\end{document} are σ-π double aromatic clusters, and the structures exhibit aromaticity. The density of states of low-energy isomers shows that the open shell \begin{document}$ {\text{ScB}}_{8}^ - $\end{document} density of states spectrum exhibits spin polarization phenomenon, which is expected to assemble magnetic material components. These studies contribute to understanding the evolution of structure and properties of nanomaterials, and provide important theoretical support for designing nanomaterials with practical value."> Geometry and electronic structures of rare earth-doped boron-based clusters <inline-formula><tex-math id="M2">\begin{document}$ {\text{REB}}_n^ - $\end{document}</tex-math></inline-formula> (RE = La, Sc; <i>n</i> = 6, 8) - 必威体育下载

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    Chen Zi-Jun, Li Hui-Fang, Xie Zhen-Ming, Zhang Yong-Hang, Zheng Hao, Jiang Kai-Le, Zhang Bo, Zhang Jia-Ming, Wang Huai-Qian
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    • Abstract views:621
    • PDF Downloads:30
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    Publishing process
    • Received Date:11 July 2024
    • Accepted Date:17 August 2024
    • Available Online:04 September 2024
    • Published Online:05 October 2024

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