MECHANISM OF STRAIN RELEASE IN CARBON NANOTUBES

Static and dynamical properties of carbon nanotubes under uniaxial tension have been investigated via quantum and classical simulations. In strained nanotubes at high temperatures we observe the spontaneous formation of double pentagon-heptagon defect pairs. Tubes containing these defects are energetically preferred to uniformly stretched tubes at strains greater than 5%. These topological defects act as nucleation centers for the formation of dislocations in the originally ideal graphite network, and they constitute the onset of a plastic deformation of the carbon nanotube. The mechanism of formation of such defects, their energetics, and transformations are described. @S0163-1829~98!50208-1# Since their discovery in 1991, 1 carbon nanotubes have attracted much interest due to their peculiar character at a crossroad between traditional carbon fibers and fullerenes. They hold substantial promise for use as superstrong fibers, catalysts, and as components of novel electronic devices. Despite the potential impact that new composites based on carbon nanotubes would have in many areas of science and industry, very little is known about the microscopic origin of their strength and a complete theoretical understanding of their behavior is desirable. The excellent resistance of carbon nanotubes to bending has already been observed experimentally and studied theoretically. 2‐4 The remarkable flexibility of the hexagonal network allows the system to sustain very high bending angles, kinks, and highly strained regions. In addition, nanotubes are observed to be extremely resilient, suggesting that even largely distorted configurations ~axial compression, twisting! can be due to elastic deformations with no atomic defects involved. 2,3,5,6