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In this study, we report density functional theory calculations to examine the effects of O3 adsorption on the field emission properties of capped C(5,5) single-wall carbon nanotubes. Structural changes, adsorption energies, and the first ionization potential for possible adsorption sites are discussed, including an applied field in the calculations. The results suggest a suppression of the emission upon O3 adsorption, explained by the charge transfer, while the favored adsorption for the etched structures rationalizes enhancement due to sharper tips upon opening of the carbon nanotube when ozonized, consistent with experimental observations.

Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study