Application of the Electronic Properties of Carbon Nanotubes: Computation of the Magnetic Properties and the 13C NMR Shifts

Abstract

This lecture is devoted to the study of the electronic properties of carbon nanotubes, within a numerical/theoretical framework. Although the tight-binding approach is retained in the most cases, comparisons with experimental results are presented. Our lecture is separated onto three sections. After a brief introduction, of the structure and the general properties of carbon nanotubes, the first section describes the tight-binding method and its applications to the study of the electronic properties of nanotubes: density of states, band structure, etc. The seconds section presents results on the magnetic properties of carbon nanotubes computed with the tight-binding method. Here, the eigenproblem is expanded on a gauge-included localised orbital basis set (London-Pople’s non-perturbative treatment), which has been used successfully for carbon systems: linear response quantities such as magnetic susceptibility are predictable. Finally, in the third section, an application of this theory is addressed, namely the computation of the 13C nuclear magnetic resonance chemical shift. Theory/experiment comparison is also reported.