Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study

Abstract

This paper presents a study on structural and mechanical properties of a series of fluorinated armchair single-walled carbon nanotubes (SWCNTs) by using density functional theory. At the PBE / SVP level, the data obtained compare well with experimental and theoretical studies. The results show that fluorination, in general, distort SWNCTs framework, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that elastic properties diminish with increasing concentration of adsorbents, however, the fluorinated SWCNTs remain strong enough to be suitable for reinforcement of composites.