Abstract
This article presents a systematical study on structural and mechanical properties of pristine armchair single-walled carbon nanotubes (SWNTs) and fluorinated SWNTs using density functional theory. At the B3LYP/SVP and B3LYP/TZV levels, the data obtained compare with experimental and theoretical studies. The results show that fluorination in the off-axis position cannot significantly distort SWNTs framework, but axial fluorination changes the SWNT structure dramatically. It is established that there is a relatively small difference in stiffness of nanotubes which adsorbed fluorine atoms in axial and off-axis places. The permanence of general trend of Young's modulus changes is shown.
Notes
Color versions of one or more of the figures in the article can be found online at www.tandfonline.com/lfnn.