Fluorination of carbon nanotubes within the molecular cluster method
N. G. Lebedev
, 
, a, I. V. Zaporotskovaa and L. A. Chernozatonskii, b
a Volgograd State University, ul. 2-ja Prodol'naja, 30, Volgograd, 400062, Russia
b Institute of Biochemical Physics of RAS, ul. Kosygina, 4, Moscow, 117334, Russia
Available online 14 June 2003.
Computations of single-wall carbon nanotube fluorination processes have been carried out within the framework of the molecular cluster model and semiempirical quantum-chemical MNDO scheme. The adsorption energy for the fluorine atom as a function of distance from the surface of the carbon has been calculated. Chemically stable and van der Waals metastable stations of F atoms on nanotube surfaces have been found. The adsorption process for two fluorine atoms on adjacent surface carbons has been studied. It has been found that the second fluorine atom is adsorbed without van der Waals metastable station. The probability of the processes has been estimated in the quasi-classical approach. The greatest possible concentration ratio F/C of almost all investigated nanotubes has been found to be 1 except for the (8,8) nanotube for which the ratio is 0.75.
Author Keywords: Carbo nanotubes; Fluorination; Semi-emperical calculations; Molecular cluster model
