Enhanced mechanical properties of single-walled carbon nanotubes due to chemical functionalization

Recent studies have shown that the chemical functionalization of carbon nanotubes weakens most of their mechanical properties such as the critical buckling force under compression and the critical buckling moment under torsion. However, the mechanical properties including the critical bending curvature and the critical bending moment of single-walled carbon nanotubes can be improved after functionalization as shown in this paper. The molecular mechanics simulations reveal that there exists an optimum functionalization degree at which the critical curvatures of the functionalized carbon nanotubes reaches its maximum value. The critical curvatures of the carbon nanotubes increase with increasing functionalization degree below the optimum value, while the critical curvatures change little as the functionalization degree is beyond the optimum value. The influences of the bending directions and the aspect ratios of the functionalized carbon nanotubes are also examined via molecular mechanics simulations.