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• W2316652361 endingPage "9311" @default.
• W2316652361 startingPage "9306" @default.
• W2316652361 abstract "We have studied single-walled carbon nanotubes (SWCNTs) doped with transition metal (TM) atoms with both exo and endo doping configurations. The electronic and geometric properties of these TM-doped SWCNTs were calculated within density functional theory. It was found that the endo-doped SWCNTs are less stable than the exo-doped counterparts due to the large geometric strain of the deformation in the endo-doped nanotubes. On the basis of partial charge analysis, the TM-doped SWCNTs have localized net charge distributions, whereas the spin densities in Sc-, Co-, and Cu-doped SWCNTs are delocalized over the entire nanotubes. The TM-doped SWCNTs are mostly metallic or narrow-gap semiconductive. With highly localized frontier molecular orbitals, the exo-doped SWCNTs are better electron donors than the corresponding endo-doped systems. As the dopant TM changes from Sc to Zn in the same row of the periodic table or from the top to the bottom in the same Pt group, the energy of the highest occupied crystal orbital of the TM-doped SWCNTs decreases, indicating a reduced electron donating ability." @default.
• W2316652361 created "2016-06-24" @default.
• W2316652361 creator A5005281363 @default.
• W2316652361 creator A5042998673 @default.
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• W2316652361 date "2011-04-21" @default.
• W2316652361 modified "2023-10-16" @default.
• W2316652361 title "Theoretical Studies of Transition-Metal-Doped Single-Walled Carbon Nanotubes" @default.
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• W2316652361 doi "https://doi.org/10.1021/jp909490v" @default.
• W2316652361 hasPublicationYear "2011" @default.
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