Theoretical study on non-covalent functionalization of armchair carbon nanotube by tetrathiafulvalene molecule

The tetrathiafulvalene (TTF) functionalized armchair single-walled carbon nanotube (SWCNT) is investigated using self-consistent-field crystal orbital calculations based on the density functional theory. The studies focus on the structure and electronic properties upon the functionalization of the SWCNT by TTF molecule. Our calculations show that the external absorption of TTF is less stable than the encapsulated ones. It is found that the metallic character of the SWCNT remains for all the models are considered here. Additionally, we also calculated the charge carrier mobility for the one-dimensional (1D) TTF@SWCNT chain with deformational potential approach.