Fluorination of Single-Wall Carbon Nanotubes: Toward “Diamond Nanoribbons”

Abstract

We report density functional theory calculations that show that adsorption of fluorine on the outer surface of several types of single-walled carbon nanotubes leads to their collapse and to C-C bonding in the neighboring walls, yielding a sp3-bonded “diamond-like nanoribbon”. The calculated ribbons have weak dependence of the band gap on the width (except for special cases of ribbons containing 8-member ring defects in the structure) as well as a mechanical stiffness exceeding that of bulk diamond but comparable with graphene and carbon nanotubes. © 2023 American Chemical Society