Abstract
The effect of oxygenation on the electronic properties of semiconducting carbon nanotubes is studied from first principles. The 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.
- Received 24 April 2000
DOI:https://doi.org/10.1103/PhysRevLett.85.1710
©2000 American Physical Society