Atomic Structure and Energy Distribution of Collapsed Carbon Nanotubes of Different Chiralities

Abstract

For carbon nanotubes of sufficiently large diameter at sufficiently low temperature, due to the action of the van der Waals forces, the ground state is a bilayer graphene with closed edges, the so-called collapsed configuration. Molecular dynamics simulation of collapsed carbon nanotubes is performed. The effect of length, diameter, and chirality of the nanotubes on their properties is investigated. It is shown that collapsed nanotubes after relaxation have rippled structure which is strongly dependent on the nanotube chirality. The structural properties are studied by calculating the radial distribution function and energy distribution along various regions in the collapsed carbon nanotubes.

Graphene nanoribbon winding around carbon nanotube

“…Relatively weak van der Waals interactions between carbon atoms in sp 2 structures provide stability of secondary structures such as folded and scrolled graphene [15,16], collapsed carbon nanotubes (CNT) [17,18], crumpled graphene [10,11] and other. These structures exist due to the balance between energy reduction with increasing area between graphene sheets interacting via van der Waals forces and increase of energy due to the sheet bending.…”

Multistability of Carbon Nanotube Packings on Flat Substrate

“…Nanotubes exhibit a high longitudinal (axial) and relatively low transverse (radial) stiffness. Because of this, a nanotube with a quite large diameter can undergo the transition from a hollow cylindrical shape to a collapsed state [ 16,30–32 ] due to the nonvalent interaction of its layers. Let us consider the possible stationary states of a system of two interacting nanotubes.…”

Multistability of carbon nanotube packings on flat substrate

“…Nanotubes exhibit a high longitudinal (axial) and relatively low transverse (radial) stiffness. Because of this, a nanotube with a quite large diameter can undergo the transition from a hollow cylindrical shape to a collapsed state [16,[30][31][32] due to the nonvalent interaction of its layers. Let us consider the possible stationary states of a system of two interacting nanotubes.…”