The effects of oxygen substitution on electronic structure of single-walled carbon nanotubes

By use of the first-principles calculations, we investigate the characteristics of single-walled carbon nanotubes in which one carbon atom is substituted by one oxygen atom. We find that substitution of oxygen does not obviously alter the binding energy, and the global structure of the tube remains unchanged. Localized resonant states appear in the substitutional location, which may significantly affect the electronic and related properties of nanotubes, such as the conductance and electron emission properties. Our conclusions are consistent with previous experimental results. (C) 2002 Elsevier Science Ltd. All rights reserved.