Modeling Pressure Induced Structural Modification of Armchair Single-Wall Nanotubes

Abstract

Based on the helical and rotational symmetries and Tersoff-Brenner potential with couple of modified parameters, we investigate the variation of bond length/lengths in equilibrium structure due to tube length as well as due to applied hydrostatic pressure for a series of high symmetry armchair (n,n) single-wall nanotubes having different radii. Assuming that two different bond lengths dictate the tube geometry, these are monitored as a function of radius. It turns out that one of these bond lengths is greater than bond length of graphite whereas other one was less than it. These deviations from graphite value appear to be related to the curvature-induced rehybridization of the carbon orbitals. Lengths are found to have very important effect on the values of both bond lengths. The results under hydrostatic pressure indicate many linear behaviors having different slopes in the values of bond lengths with increasing pressure leading to a pressure induced-phase transition. This behaviour is strongly dependent on the tube radius. We also calculate the bulk moduls for this structure which reflects clearly this behavior of armchair nanotubes and thus predicts mechanical resilience of nanotubes.