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• W2316528067 endingPage "13036" @default.
• W2316528067 startingPage "13025" @default.
• W2316528067 abstract "We demonstrated a first-principles investigation to search for magnetic superatoms in the vanadium-doped lithium clusters VLin (n = 1–13). The stabilities of VLin clusters were determined through geometrical and electronic optimizations. It is found that the growth pattern of VLin in 3-space follows adding a Li atom capped on VLin–1 clusters. All doped clusters show larger relative binding energies compared with pure Lin+1 partners and display tunable magnetic properties. When n = 8–13, the VLin clusters adopt a cage-like structure with an endohedral V atom and are identified as superatoms with their magnetic moments successively decreasing from 5 to 0 μB. The isolated VLi8 superatom is emphasized due to its robust magnetic moment as well as high structural and chemical stability analogue of a single Mn2+ ion. Molecular orbitals analysis shows that VLi8 has an electronic configuration of 1S21P61D5, exhibiting Hund’s filling rule of maximizing the spin-like atoms. Electronic shell structures of 1S2 and 1P6 are virtually unchanged in Li9 cluster as the V atom substitutes for the embedded Li atom, indicating that the electron-shell-closing model is valid for explaining its structures and stabilities. The results show that the tailored magnetic building blocks for nanomaterials can be formed by seeding magnetic dopants into alkali metal cluster cages." @default.
• W2316528067 created "2016-06-24" @default.
• W2316528067 creator A5011149765 @default.
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• W2316528067 creator A5080190437 @default.
• W2316528067 date "2013-11-21" @default.
• W2316528067 modified "2023-09-24" @default.
• W2316528067 title "Magnetic Superatoms in VLi_<i>n</i> (<i>n</i> = 1–13) Clusters: A First-Principles Prediction" @default.
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• W2316528067 doi "https://doi.org/10.1021/jp410489g" @default.
• W2316528067 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24224727" @default.
• W2316528067 hasPublicationYear "2013" @default.
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