Magnetic response and NMR spectra of carbon nanotubes fromab initiocalculations

Abstract

We present ab initio calculations of the magnetic susceptibility and of the $^{13}\mathrm{C}$ chemical shift for carbon nanotubes, both isolated and in bundles. These calculations are performed using the recently proposed gauge-including projector augmented-wave approach for the calculation of magnetic response in periodic insulating systems. We have focused on the semiconducting zigzag nanotubes with diameters ranging from 0.6 to $1.6\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$ Both the susceptibility and the isotropic shift exhibit a dependence with the diameter $(D)$ and the chirality of the tube (although this dependence is stronger for the susceptibility). The isotropic shift behaves asymptotically as $\ensuremath{\alpha}∕D+116.0$, where $\ensuremath{\alpha}$ is a different constant for each family of nanotubes. For tubes with diameter around $1.2\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$, a value normally found experimentally, our results are in excellent agreement with experiments. Moreover, we calculated the chemical shift of a double-wall tube. We found a diamagnetic shift of the isotropic lines corresponding to the atoms of the inner tube due to the effect of the outer tube. This shift is in good agreement with recent experiments, and can be easily explained by demagnetizing currents circulating the outer tube.