Deformation-promoted reactivity of single-walled carbon nanotubes

摘要

This paper investigates the effect of mechanical deformation of a single-walled carbon nanotube (SWNT) on its reactivity with hydrogen and alkyl radicals. The influence of individual loading modes was explored with the aid of molecular dynamics simulation for deformation and quantum mechanics analysis for reaction. The study discovered that the radicals bind to the deformation-induced ridges tightly with high binding energies, but at the deformation-flattened surface the binding energy becomes even lower than that of a non-deformed nanotube. At a low strain energy of ~2 kJ mol^1 a nanotube deformed by central loading gives a stronger binding with a hydrogen atom to the ridge, while at a little higher strain energy pure bending and torsion give rise to a better binding. The above findings show that mechanical deformation of carbon nanotubes can strongly promote their reactivity and form stronger covalent bonds with radicals.