Topological states in the polymerized carbon nanotubes

In this work, we report by ab initio calculations a systematical study on the energetic, dynamical, and electronic properties of polymerized (2n + 1, 0) (n = 2, 3, 4) sing wall carbon nanotubes, termed as CNT(5,0), CNT(7,0), and CNT(9,0) carbon. The total energy calculations show that the equilibrium energies of the three carbon allotropes are lower than or comparable to the previously proposed bct-C16, bco-C16, and ors-C16 carbon. Their dynamical stabilities have been confirmed with phonon band spectrum calculations and their thermal stabilities have been confirmed with ab initio molecular dynamics simulations. Despite their unified space group symmetries and similar bonding types, their electronic properties are distinct: CNT(5,0) and CNT(7,0) carbon are topological nodal line semimetals with nodal rings in kx = 0 and kz = 0 mirror planes respectively, while the CNT(9,0) carbon is a semiconductor. To understand their distinct electronic behaviors, we provide a systematical explanation from the real space crystalline structure perspective. Our work has enriched the family of carbon allotropes with exotic band topologies and provide insights for the relations between real space crystalline structures and momentum space band topologies. & COPY; 2023 Elsevier B.V. All rights reserved.

Automated summary

In this study, ab initio calculations were performed to investigate the energetic, dynamical, and electronic properties of polymerized (2n + 1, 0) (n = 2, 3, 4) sing wall carbon nanotubes. The results showed that the equilibrium energies of the carbon allotropes studied were comparable to existing carbon structures. Phonon band spectrum calculations confirmed their dynamical stability, while ab initio molecular dynamics simulations confirmed their thermal stability. The electronic properties of these carbon structures varied, with CNT(5,0) and CNT(7,0) carbon exhibiting nodal line semimetal behavior and CNT(9,0) carbon behaving as a semiconductor. The study provided insights into the relationship between real space crystalline structures and momentum space band topologies.