On-the-Fly Nonadiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects.
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DOI: 10.1021/acsnano.2c08579
Abstract: Single-walled carbon nanotubes (SWCNTs) with covalent surface defects have been explored recently due to their promise for use in single-photon telecommunication emission and in spintronic applications. The all-atom dynamic evolution of electrostatically bound excitons (the… read more here.
Keywords: carbon nanotubes; single walled; nonadiabatic dynamics; fly nonadiabatic ... See more keywords