Mechanism for oxidative etching in carbon nanotubes

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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 O-2 molecule, metallic nanotubes still exhibit the metallic conduction, in good agreement with experiments.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
2002-04
Language
English
Article Type
Article
Keywords

PURIFICATION; C60O2; PSEUDOPOTENTIALS; O-2

Citation

PHYSICAL REVIEW B, v.65, no.15, pp.155401 - 155401

ISSN
1098-0121
DOI
10.1103/PhysRevB.65.155401
URI
http://hdl.handle.net/10203/81354
Appears in Collection
PH-Journal Papers(저널논문)
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