FLUO 8

Regarding the single-wall carbon nanotubes (SWNTs), sidewall functionalization yields tubes with a wide variety of electronic properties, ranging from insulators over semiconductors to metallic forms. A chemical derivative of such tubes opens perspectives for tailoring their electronic properties. We have investigated the structural and electronic properties of fluorinated SWNTs as a function of fluorine coverage and decoration i.e. isomers by extensive first principles calculations. The phys and chemi adsorption of atomic fluorine on zigzag carbon (9,0) nanotubes is studied with the use of the pseudopotential density functional method. The binding energy and distance of adsorbed fluorine is particularly calculated. It is found that the in case of chemi absorbtion carbon nanotubes are dielectric with ~7 eV band gap (see picture below) and in case of phys adsorption they have metallic conduction. Our results indicate that fluorine adsorption on nanotubes gives rise to many properties which can mediate important applications in molecular electronics.