Theoretical analysis of fluorine addition to single-walled carbon nanotubes: functionalization routes and addition patterns.

We present a theoretical investigation on the chemical addition patterns governing the fluorination of single wall carbon nanotubes. Monte Carlo calculations based on a Hückel model suggest that fluorination is stabilized in a bandlike pattern due to electronic confinement effects on the tube bond network topology. Ab initio analysis of the fluorination of… CONTINUE READING