Theoretical Study on the Propagation of Acoustic Phonon Modes in Single-Wall Carbon Nanotubes by Different Potential Models

Propagation of a heat pulse in (10,0) zig-zag carbon nanotubes, modeled by the Brenner-II and Tersoff bond-order potentials, respectively, is investigated using a molecular dynamics simulation. The longitudinal acoustic mode, twisting phonon mode, and second sound waves are observed in the simulation. The time variations of speed and intensity of the above three phonon modes are in good agreement with the previous works based on the Brenner-I potential. Higher speed and weaker peak intensity are observed in the simulation of the Tersoff potential. The inherent over-binding of radicals and the non-local effects in Tersoff's covalent-bonding formula may play an important role in the heat pulse propagating simulation.