Effect of chemical functionalization on the mechanical properties of carbon nanotubes

Carbon nanotubes (CNTs) have been proposed as ideal fibers for the manufacture of the next generation of composite materials. To ultimately increase the interaction of the CNTs with polymer matrices, researchers have attached chemical functional groups to the nanotube walls. The effects of covalent chemical attachments on the mechanical properties of single-walled CNTs are examined with classical molecular dynamics simulations. The maximum compressive (buckling) force for various functionalized and non-functionalized CNTs is calculated. It is found that covalent chemical attachments decrease the maximum buckling force by about 15% regardless of tubule helical structure or radius.