FLUOROCARBON BOND ENERGY AND CONDUCTIVITY OF FLUORINATED SINGLE-WALLED CARBON NANOTUBES OF SMALL DIAMETERS AND C <sub>2</sub>F STOICHIOMETRY
Within the density functional theory (DFT) we have investigated the rules of changes in the fluorocarbon bond energy F - C, the band gap and the Mulliken charge distribution for an isomer of fluorinated single-walled carbon nanotubes (F-SWCNT) with C 2F stoichiometry and diameters ranged between 0.2 and 2.0 nm. It was found that the bond energy F - C increases with the decrease of the diameter. Zigzag F-SWCNTs with an even chirality index are metallic (with the exception of the (0, 4) tube), while zigzag tubes with an odd chirality index are semiconducting.