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- W2101809743 abstract "We perform first-principles pseudopotential calculations to investigate the oxidation process by oxygen gas exposure in single-wall carbon nanotubes with a closed tip. Oxygen molecules can be initially adsorbed either on the tube cap or wall, keeping their molecular form, then, a successive transformation occurs into the stable geometry with broken C-C and O-O bonds. The broken-bond configuration of oxidated nanotubes is suggested to be a precursor for etching away the tube cap and wall, particularly, in nanotubes with small diameters, while the oxidative etching is suppressed on the wall of nanotubes with large diameters. Despite a charge transfer from the tube to ${mathrm{O}}_{2}$ molecule, metallic nanotubes still exhibit the metallic conduction, in good agreement with experiments." @default.
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- W2101809743 date "2002-03-20" @default.
- W2101809743 modified "2023-09-26" @default.
- W2101809743 title "Mechanism for oxidative etching in carbon nanotubes" @default.
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- W2101809743 doi "https://doi.org/10.1103/physrevb.65.155401" @default.
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