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• W3038968352 endingPage "110918" @default.
• W3038968352 startingPage "110918" @default.
• W3038968352 abstract "Abstract Density functional theory (DFT) calculations combined with “stochastic kicking” (SK) global search technique were performed to investigate the structural properties of E u S i n - ( 1 ≤ n ≤ 13 ) . It was found that the Eu atom in E u S i n - preferred to occupy the surface position up to a size of 11Si atoms. However, starting from n  = 12, the endohedral structures were found, as depicted by the Eu atom inserting into the center of Si frame. The global minimum structures for each size was determined by comparing with the experimental photoelectron spectroscopy (PES). Natural population analysis (NPA) coupled with spin density isosurfaces were utilized to further investigate the electronic and magnetic properties of E u S i n - . The observed magnetic moments significantly concentrates among the Eu atom, ascribed to the Eu 4f-electrons remaining largely as before encapsulating the Si n clusters. Meanwhile, the representative caged cluster E u S i 12 - was subjected to density of states (DOS) and HOMO-LUMO analysis, and the results showed a significant spin polarization." @default.
• W3038968352 created "2020-07-10" @default.
• W3038968352 creator A5025949206 @default.
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• W3038968352 date "2020-10-01" @default.
• W3038968352 modified "2023-09-24" @default.
• W3038968352 title "Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy" @default.
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• W3038968352 doi "https://doi.org/10.1016/j.chemphys.2020.110918" @default.
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