Investigating the effect of chirality on structural parameters of chiral single-walled carbon nanotubes by molecular dynamics simulation

Electronic Band Structure of Carbon Nanotubes with Kekule Structure

“…[9] The structural phase transition and band gap in both armchair [10] and zigzag [11] CNTs have been calculated by combination of the semiempirical molecular orbital and tight-binding methods. Recently, the changes of the structural parameters (i.e., bond length and bond angles) of CNTs have been simulated by the molecular dynamics and potential energy curve approaches, [12,13] however these works stop at identifying the structural parameters of CNTs.…”

“…This means that the band gap of CNT with the Kekule structure does not depend on the type of tubes, namely, chiral or achiral. The diagonalization of the matrix (10) with the boundary condition (13) gives the lowest conduction band with 𝑞 = 0 and the band gap 𝐸 𝑔 = 2|𝑡 𝑎 − 𝑡 𝑏 |. The band gap of CNTs with the Kekule structure depends only on the difference of the resonance integrals (corresponding to the difference of between C-C bond lengths).…”