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The influence of double lanthanide metal atoms on the stability of germanium-based clusters

The density of state maps and simulated photoelectron spectra of the lowest energy structure of La2Ge6- which represents extremely inconspicuous spin polarization. [Display omitted] •Three exchange–correlation functionals are used for accuracy and consistency of geometry optimization.•The dopant ato...

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Published in:Chemical physics 2023-03, Vol.567, p.111819, Article 111819
Main Authors: Jiang, Long-Ying, Wang, Huai-Qian, Li, Hui-Fang, Xie, Biao, Zhang, Jia-Ming, Ji, Jia-Yang
Format: Article
Language:English
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Summary:The density of state maps and simulated photoelectron spectra of the lowest energy structure of La2Ge6- which represents extremely inconspicuous spin polarization. [Display omitted] •Three exchange–correlation functionals are used for accuracy and consistency of geometry optimization.•The dopant atoms are basically located at the vertex top of bipyramid.•For different Ln element doping, the enhancement effect on clusters stability is Ce/ La > Lu > Yb.•Ln2Ge6- (Ln = La, Ce, Yb, Lu) clusters represent extremely inconspicuous spin polarization. The influence of double lanthanide metal atoms on the stability of germanium-based clusters was conducted by means of density functional theory calculations. The consistency and accuracy of structure optimization are tested with three exchange correlation functionals (PBE, BPW91 and B3LYP). Unlike the pentagonal bipyramid derivatives of LnGe7- and pure germanium, the ground state structures of Ln2Ge6- (Ln = La, Ce and Lu) clusters are preference to tetragonal bipyramid with two capped atoms. The enhancement effect on clusters stability is Ce/ La > Lu > Yb. Total density of states diagram represents the extremely inconspicuous spin polarization of Ln2Ge6- clusters. In fact, the value of the magnetic moment is also very small, which is 1 μB.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2023.111819