Enhancement of electron-nuclear hyperfine interaction at lattice defects in semiconducting single-walled carbon nanotubes studied byab initiodensity functional theory calculations

Abstract

We present a first principles study of the electron-nuclear hyperfine-interaction (HF) in achiral single-walled carbon nanotubes (SWCNTs). We show that while HF coupling is small in perfect nanotubes, it is significantly enhanced near lattice defects such as vacancies and Stone-Wales pairs. The enhancement of hyperfine coupling near the defects varies considerably in different nanotubes which might pave the way to simultaneously identifying the chirality of carbon nanotubes and the defects inside them by sophisticated magnetic resonance techniques. Charged vacancy is proposed as a candidate for solid state qubit in semiconducting SWCNTs.