Density Functional Theory Computations of 19F NMR Chemical Shifts in Fluorine Functionalized Single walled Carbon Nanotubes

Abstract

Functionalized carbon nanotubes have gained much attention in recent years because of their wide application in field of Medicine, Electronics, Spintronics and Material Science. The 19F NMR chemical shifts of fluorinated single-walled carbon nanotubes (SWNTs) were computed using first principle calculations. Band structure of F-SWCNT and the chemical shifts of the fluorine atoms were found to be sensitive to the degree and pattern of functionalization, as well as to the nanotube radius