Reactivity of the interior surface of (5,5) single-walled carbon nanotubes with and without a Stone-Wales defect

The adsorption of hydrogen and fluorine atoms on the interior surface of defect-free and Stone-Wales defect armchair (5,5) single-walled carbon nanotubes were investigated using density functional theory. The reaction energy values for the hydrogenation and fluorination at all the possible unique sites were obtained at the UB3LYP/6-31G* level. It is found that for defect-free nanotube, endohedral adsorption is rather unfavorable both for hydrogen and fluorine. However, the introduction of a SW defect on the (5,5) SWCNT improves the chemical reactivity of the interior surface of the defected tube. The most reactive site on the interior surface of SW defective (5,5) SWCNT is the 7-7 ring fusion sites (see picture). This is different from the results reported on the reactivity of the exterior surface of SW defective nanotubes.