Molecular dynamics simulations of bending behavior of tubular graphite cones.

Molecular dynamics simulations are performed to investigate the bending behavior of tubular graphite cones (TGCs). The second-generation reactive bond-order potential and four different van der Waals potentials are used to describe bonding and nonbonding atomic interactions, respectively. It is shown that the bending behavior is insensitive to the choice of the van der Waals potentials. An increase in the cone apex angle of TGCs moderately improves the bending stiffness due to the low shear resistance between the nanotube walls. A TGC with a high cone apex angle is preferred to a TGC with a low cone apex angle in terms of bending stiffness and stress level. It is also shown that an increase in the diameter of the innermost nanotube effectively increases the bending stiffness of TGCs. [ABSTRACT FROM AUTHOR]