Aromatic and magnetic properties in a series of heavy rare earth-doped Ge 6 cluster anions

A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements, (RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2-TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structur...

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Published inJournal of computational chemistry Vol. 45; no. 14; pp. 1087 - 1097
Main Authors Zhang, Jia-Ming, Wang, Huai-Qian, Li, Hui-Fang, Mei, Xun-Jie, Zeng, Jin-Kun, Qin, Lan-Xin, Zheng, Hao, Zhang, Yong-Hang, Jiang, Kai-Le, Zhang, Bo, Wu, Wen-Hai
Format Journal Article
LanguageEnglish
Published United States 30.05.2024
Subjects
magnetic moment
density functional theory
photoelectron spectra
aromaticity
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Summary:A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements, (RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2-TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structure demonstrates enhanced stability and heightened aromaticity due to its uniform bonding characteristics and a larger charge transfer region. Through natural population analysis and spin density diagrams, we observed a monotonic decrease in the magnetic moment from Gd to Yb. This is attributed to the decreasing number of unpaired electrons in the 4f orbitals of the heavy rare earth atoms. Interestingly, the system doped with Er atoms showed lower stability and anti-aromaticity, likely due to the involvement of the 4f orbitals in bonding. Conversely, the systems doped with Gd and Tb atoms stood out for their high magnetism and stability, making them potential building blocks for rare earth-doped semiconductor materials.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.27317