Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 53, Issue 1, Pages 377-381Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2011.08.007
Keywords
DFT; Young's modulus; Shear modulus; SWCNTs; Nanocapsules
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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. (C) 2011 Elsevier B.V. All rights reserved.
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