Pressure-induced Raman-active radial breathing mode transition in single-wall carbon nanotubes

Using classical constant-pressure molecular dynamics simulations and the force constants model, radial breathing mode (RBM) transition of single-wall carbon nanotubes under hydrostatic pressure is reported. With the pressure increased, the RBM shifts linearly toward higher frequency, and the RBM transition occurs at the same critical pressure as the structural transition. The group theory indicates that the RBMs are all Raman-active; however, due to the effect of the frequency transition and the electronic structure change for tube radial deformation, the Raman intensity of the modes becomes so weak as not to be experimentally detected, which is in agreement with a recent experiment by S. Lebedkin et al. [Phys. Rev. B 73, 094109 (2006)]. Furthermore, the calculated RBM transition pressure is well fitted to the cube of diameter (~1∕d³).