Mechanical properties of hydrogen functionalized single-walled carbon nanotube

Abstract

With the growing interest in the mechanical properties of carbon nanotubes, molecular dynamics simulations have been deployed to understand the effect of hydrogen functionalization on the mechanical aspects of both armchair and zigzag single-walled carbon nanotubes (SWCNT). Hydrogen atoms are attached to carbon nanotube both axially and circumferentially.

From the simulation experiments conducted, it is found that hydrogen functionalization has strong effect on the mechanical properties of SWCNT. For the case of tension, there is a significant drop in the tensile strength and fracture strain when the first hydrogen atom is introduced to both armchair and zigzag structure. However, for the subsequent addition of hydrogen atoms to armchair configuration, there are not many changes to the properties. On the other hand, for zigzag configuration, the addition of more hydrogen atoms further decreases the tensile strength and fracture strain of SWCNT.

Under torsion scenario, a reduction in fracture strength with respect to the hydrogen atoms added both axially and circumferentially for armchair configuration is witnessed. But, for zigzag configuration, the fracture strength is not sensitive to the increment of hydrogen atoms added both axially and circumferentially.

Lastly, the effect of temperature on functionalized SWCNT is also studied. It is found that temperature plays an important role in affecting the mechanical properties of armchair and zigzag SWCNT, especially at high temperature.