Theoretical Study of Chemisorption of Hydrogen and Fluorine Atoms on the Sidewalls Armchair Single-walled Carbon Nanotubes with Two Carbon Ad-dimer Defects

Abstract

Single-walled carbon nanotubes with two carbon ad-dimer defect and the chemisorption of hydrogen and fluorine on the surface of these nanotubes were studied through density functional theory method. The results indicate that nanotubes with two carbon ad-dimers defect exhibit a higher reactivity than perfect ones. Moreover, side-wall reactions of H2 and F2 are thermodynamically feasible. The reaction energy for per F2 chemisorption is more exothermic than for per H2 chemisorption.