DFT Study of the Elastic Properties of Pristine and Moderately Fluorinated Single-walled Carbon Nanotubes

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.