Density functional theory investigation of the mechanical properties of single-walled carbon nanotubes

We detail the results of our first-principles study based on density functional theory on the elastic properties of (6, 6) single-walled carbon nanotubes (SWCNTs) in both periodic and non-periodic systems. The Young’s modulus and the shear modulus of nanotubes were evaluated through applying axial and torsion strains on periodic, H-, and C-capped nanotubes. Based on our first-principles calculations, the Young’s modulus of the periodic nanotube tens to increase as the nanotube’s length increases, and finally approaches a constant value at long tube lengths. It was found that the Young’s modulus characteristic of H- and C-capped nanotubes exhibit contradictory behaviors during compression with the periodic nanotube. Our calculations also predict that the Young’s and Shear moduli of C-capped nanotubes are larger than those of other types of nanotubes.

► Young’s modulus and Shear modulus of SWCNT is evaluated. ► Both periodic and non-periodic systems are considered. ► State of the art first-principles DFT calculations are performed. ► The effect of tube length and capped atoms on the mechanical properties are considered.