Abstract:Abstract. In this study, we report density functional theory calculations to examine the effects of O 3 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 O 3 adsorption, explained by the charge transfer, while the favored adsorption for the etched st… Show more
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