Stacking- and chirality-dependent collapse of single-walled carbon nanotubes: A large-scale density-functional study

Using density functional theory with van der Waals (vdW) corrections, we study the collapse of free-standing single-walled carbon nanotubes (also called "dogbone" nanotubes). Their thermodynamic stability is strongly influenced by the initial stacking sequence, with lateral shear allowing registry change with turbostratic stacking predominant. The electronic structure of collapsed zigzag and armchair carbon nanotubes is investigated, demonstrating sensitivity to the lattice registry. The opening of small (meV) band gaps is shown for both armchair and zigzag collapsed nanotubes, arising from quantum confinement and charge transfer between the bilayer graphenelike central region and nanotubelike edges. Different scaling rules for the band gaps of collapsed carbon nanotubes are obtained as a function of their widths taking stacking and chirality into account. We reconcile a complete understanding of electronic properties in these deformed tubes with literature theoretical and experimental results, suggesting collapsed nanotubes can be promising candidates as conductive nanoribbons in electronic and spintronic device applications.