title: Theoretical analysis of fluorine addition to single-walled carbon nanotubes: functionalization routes and addition patterns.
abstract: 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 small nanotubes show that fluorine addition along the nanotube axis direction is favored by a mechanism of carbon framework distortion. The experimentally observed formation of fluorine bands may be thus explained in terms of multiple axial C(2)F rows expanding by contiguous axial addition.
authors.affiliation: Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, Place Croix du Sud, 1 Boltzmann, B-1348 Louvain-la-Neuve, Belgium. gvanlier@nanoscience.be
authors.forename: Gregory
authors.initials: G
authors.lastname: Van Lier
authors.forename: Christopher P
authors.initials: CP
authors.lastname: Ewels
authors.forename: Filippo
authors.initials: F
authors.lastname: Zuliani
authors.forename: Allesandro
authors.initials: A
authors.lastname: De Vita
authors.forename: Jean-Christophe
authors.initials: JC
authors.lastname: Charlier