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• W1970981567 abstract "The energetic and magnetic properties of the tubular cluster Au24, doped endohedrally by a 3d transition-metal atom M (M = V, Cr, Mn, Fe, Co, and Ni) have been investigated by the scalar relativistic density functional simulations. It is found that (1) these 3d transition-metal atoms can be encapsulated stably into the tubular Au24 and do not significantly perturb the atomic and electronic structures of the parent tubular Au24, (2) the infrared (IR) spectra of the tubular Au24 cluster are significantly changed by the dopant atoms, inducing a characteristic absorption peak in the IR spectra of all the M@Au24, and (3) protected by the tubular Au24, the 3d states of the dopant atoms are largely localized, and the atom-like magnetism is retained for all the doped gold clusters, exhibiting 3, 6, 5, 4, 3, and 2 μB for V−Ni, respectively." @default.
• W1970981567 created "2016-06-24" @default.
• W1970981567 creator A5007807776 @default.
• W1970981567 creator A5069441385 @default.
• W1970981567 creator A5072211609 @default.
• W1970981567 date "2010-03-01" @default.
• W1970981567 modified "2023-10-17" @default.
• W1970981567 title "Magnetic Properties of Transition-Metal-Doped Tubular Gold Clusters: M@Au₂₄ (M = V, Cr, Mn, Fe, Co, and Ni)" @default.
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• W1970981567 doi "https://doi.org/10.1021/jp908511m" @default.
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