抄録
Mechanical properties of single-walled carbon nanotubes with one-dimensional intramolecular junctions (CNT-IMJs) are investigated using first-principles density functional theory calculations. The influence of Stone-Wales (SW) defects (a pair of five- and seven-membered rings) at a junction on the Young's modulus, tensile strength and breaking strain of the CNT-IMJs are discussed from the charge density and interatomic distance. Our calculations reveal that deformation concentration on a seven-membered ring causes the decrease in the strength and elongation of the CNT-IMJs. It is found that the tensile strength and breaking strain of the CNT-IMJs depend on the position of SW defects, while the number of SW defects hardly affects them. The applicability of AIREBO classical interatomic potential to simulate tensile deformation in the CNT-IMJs is also discussed.
