Sidewall fluorination and hydrogenation of single-walled carbon nanotubes: a density functional theory study

The fluorination and hydrogenation reactions on (6, 6) and (10, 0) single-walled carbon nanotubes (SWCNTs) have been examined via computing the reaction energy for the chemisorption. The examined nanotubes have comparable lengths and diameters, with or without Stone-Wales defects on the sidewall. The two fluorine or hydrogen atoms are anchored to the external walls of the SWCNTs. The computed chemisorption energies of these virtual reactions reveal that the fluorination and hydrogenation of the nanotubes are moderately sensitive to the nanotube chirality and the sidewall topology, and the (10, 0) SWCNT with Stone-Wales defect can be easily fluorinated and hydrogenated.