HJ-Aggregate Theory Applied to Interacting SP³-Hybridization Defects in Carbon Nanotubes

Single-walled carbon nanotubes (CNTs) have been recently studied in greater depth due to their promise of superior electronic properties for tunable emission of infrared energies. Optical features of functionalized CNTs (via SP³-hybridization defects) have been narrowed to only a few main parameters: (I) chirality, (II) defect configuration, and (III) defect electronegativity. Previous theoretical studies have been directed at single defects (comprised of a pair of functional groups) attached to the CNT surface, and, until recently, no literature has discussed the effects of defect concentration on CNTs in any depth [1,2]. In this work, we aim to model the interactions between nearby defects using density functional theory (DFT) and, extending to excited states, time-dependent DFT (TD-DFT) in order to fit these interactions to a well-known descriptor of analogous systems known as HJ-aggregate theory.

[1] Nat. Comm. 2019, 10, 1, 2041-1723
[2] ACS Nano 2019, 13, 7, 8222-8228