From multilayered graphite flakes to nanostructures: A tight-binding molecular dynamics study

Abstract

The nucleation of nanostructures from multilayered graphite flakes with different sizes has been studied by tight-binding molecular dynamics simulations. In agreement with the previous studies, double-layered graphite flakes can be curled up to form the classical carbon nanotubes of different diameters. More interestingly, in given conditions, the transformations from four or six layers of graphite flakes to nanotube bends, heterojunctions, and T or Y junctions have also been observed in the simulations. All of the corresponding results show a two-step dynamic process. This may be a possible mechanism for the nucleation of various carbon nanotube junctions. Additionally, by analyzing and comparing the nucleation processes, it is found that the interlayer distances of multilayered graphite flakes affect the structural transformations to heterojunctions, T or Y junctions.