Journal
PHYSICAL REVIEW LETTERS
Volume 85, Issue 8, Pages 1710-1713Publisher
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.85.1710
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The effect of oxygenation on the electronic properties of semiconducting carbon nanotubes is studied from first principles. The O-2 is found to bind to a single-walled nanotube with an adsorption energy of about 0.25 eV and to dope semiconducting nanotubes with hole carriers. Weak hybridization between carbon and oxygen is predicted for the valence-band edge states. The calculated density of states shows that weak coupling leads to conducting states near the band gap. The oxygen-induced gap closing for large-diameter semiconducting tubes is discussed as well. The influence of oxygen on the magnetic property is also addressed through a spin-polarized calculation and compared to experiment.
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