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- W4313594564 endingPage "111819" @default.
- W4313594564 startingPage "111819" @default.
- W4313594564 abstract "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." @default.
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- W4313594564 date "2023-03-01" @default.
- W4313594564 modified "2023-09-24" @default.
- W4313594564 title "The influence of double lanthanide metal atoms on the stability of germanium-based clusters" @default.
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- W4313594564 doi "https://doi.org/10.1016/j.chemphys.2023.111819" @default.
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