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• W2020116543 abstract "An extended and systematic ab initio investigation of the energetics, structural, electronic, optical and Raman-active properties of heavily Li-doped ultrathin 4 Å diameter carbon nanotubes of different chiralities has been performed. A number of new features not discussed earlier are observed in the present study. Our values for the binding energies of the Li-doped tubes are higher than the ones reported earlier. We find the Li-doped (3, 3) tubes stable in contrast to an earlier prediction. For each type of the tube, the saturation intake of Li atoms inside the tube is 8–10% only, whereas on the surfaces of the (5, 0) and (4, 2) tubes, this intake is as high as 100%, and it forms a circular tube of Li+ ions around the tube." @default.
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• W2020116543 date "2004-02-16" @default.
• W2020116543 modified "2023-10-03" @default.
• W2020116543 title "Anab initiostudy of optical and Raman spectra of heavily Li-doped 4 Å carbon nanotubes" @default.
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• W2020116543 doi "https://doi.org/10.1088/0953-8984/16/8/027" @default.
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