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

作者：Fereidoon A; Ahangari M Ghorbanzadeh; Ganji M D^*; Jahanshahi M

来源：Computational Materials Science, 2012, 53(1): 377-381.

DOI：10.1016/j.commatsci.2011.08.007

• DFT
• Young's modulus
• Shear modulus
• SWCNTs
• Nanocapsules

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.

• 出版日期2012-2