title: Electronic properties of oxidized carbon nanotubes
abstract: The effect of oxygenation on the electronic properties of semiconducting carbon nanotubes is studied from first principles. The O2 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.
authors.affiliation: Department of Physics, University of California at Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors.initials: SH
authors.lastname: Jhi
authors.initials: SG
authors.lastname: Louie
authors.initials: ML
authors.lastname: Cohen