Fig. 5: Kinetic control of divalent OCC configurations.
From: Quantum defects in carbon nanotubes as single-photon sources
Transition state search by the CI-NEB method shows that the cycloaddition reaction pathways of the (a) three divalent OCCs on (6,5)-SWCNT are similar, with differences in barrier heights (b), suggesting kinetic control of divalent OCCs using temperature. The top panels show the calculated three transition states, whereas the bottom panel depicts the potential energy along the reaction coordinate. c Emission and relative energy of the three possible bonding configurations of OCCs generated by N-MMI. TD-DFT simulated emission wavelengths of OCCs featuring the PP( − 2/3, 1/3) (red), PP(1/3, 1/ 3) (blue), and PP(1/3, −2/3) (black) bonding configurations (oscillator strength vs simulated wavelength shown in the left and bottom axes in black), superimposed with the experimental PL spectra from (6,5)-SWCNTs-N-MMI synthesized at 80 (green) and 100 °C (yellow) (PL intensity vs experimental wavelength shown in the right and top axes in red). Panels (a)–(c) adapted from Qu et al.46.
