Mechanical Properties of Functionalized Carbon Nanotube as Reinforcements

Abstract

The effects of functional groups and degree of functionalization on the young modulus of carbon nanotubes (CNTs) are investigated through molecular dynamics and molecular mechanics simulations. It is found that young’s modulus depends greatly on the functional groups and degree of functionalization. The results show that the fluorine (-F) can replace the hydrogen, and young modulus of sing-walled CNTs (SWNT) modified by -F functional group can inherit the mechanical properties of intrinsic SWNT. The binding energy between functional groups and SWNT, and electrostatic energy among the functional groups are mainly responsible for these findings. These characteristics rival those of SWNT modified by hydrogen allow one to consider SWNT modified by -F functional group for a range of technologies, in particular require better inertness and stability than unachievable for the compound.