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- W1982369991 abstract "Density functional calculations are performed to investigate the electronic and structural properties of [email protected]6 (M = Pr, Gd, Ho). Generalized Koopmansʼ theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra (PES). Subsequently, a detailed comparison between previously published experimental PES spectra and the present theoretical simulations helps to identify the ground state structures. The most stable M@Si6− (M = Pr, Gd, Ho) is a three-dimensional structure with the lanthanide-metal atom sitting on top (or bottom) of the regular pentagonal bipyramid. Instead, the neutral species show the impurity as a four-coordinate atom in the equatorial plane of pentagonal bipyramid. Moreover, the nucleus independent chemical shift (NICS) is discussed at various points at and over or under the center of the Si5 ring plane, and the negative NICS values support the aromatic character of the M@Si6− (M = Pr, Gd, Ho) clusters." @default.
- W1982369991 created "2016-06-24" @default.
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- W1982369991 date "2011-07-01" @default.
- W1982369991 modified "2023-09-23" @default.
- W1982369991 title "Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si6 (M=Pr, Gd, Ho)" @default.
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- W1982369991 doi "https://doi.org/10.1016/j.physleta.2011.06.015" @default.
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