Limitations of the Fluorination of Graphene on a Substrate

DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups

“…31–33 The corresponding results were shown to be in good agreement with more sophisticated methods in the determination of equilibrium geometries, energies, and vibrational modes. 34–37 Based on the very encouraging development of the DFTB approach, we aim to investigate the influence of defects on the electronic structure and magnetic properties of CF. We justify the validity of the DFTB parametrization for pure CF and subsequently investigate the effects of substitutional doping of CF with chemical groups on its electronic and magnetic properties.…”