Investigating the effect of chirality on structural parameters of chiral single-walled carbon nanotubes by molecular dynamics simulation

The structural parameters of thin single-walled carbon nanotubes (SWCNTs) vs. chiral angle were investigated using molecular dynamics (MD) simulation. A comparison was made between nanotube radius obtained from MD simulation and that obtained from ideal rolling graphene model. Brenner empirical bond order potential was used to describe the interaction between carbon atoms. SWCNTs (n, m) with n + m = 6, 8, 10 and 12 were considered. It was observed that chiral nanotubes have three unequal bond lengths and three unequal bond angles, while for armchair and zigzag SWCNTs there are two unequal parameters.

Research highlights► It was observed that chiral nanotubes have three unequal bond lengths and three unequal bond angles, while for armchair and zigzag SWCNTs there are two unequal parameters. ► For SWCNTs (m, n) of constant n + m values, nanotube radius showed decreasing behavior with chiral angle. ► It was concluded that axially aligned bond length is smaller than circumferentially aligned one, and in moving from axial direction to circumferential direction bond length increases.