Ionic interactions at carbon anotubes and apparent violations of Coulomb’s law

Abstract

In the present thesis I have evaluated the behavior of ions inside and outside of carbon nanotubes in depth by means of Density Functional Theory. DFT has been widely used to study the binding energies of atoms and molecules on surfaces with fairly accurate results. Based on the assumption that CNTs are excellent materials to be used as electrode material inside batteries and capacitors, I wanted to study the modifications of the electronic structure of the CNTs caused by the storage of ions, and how it depends on the nature of the CNT and the type of ion with which it is interacting. I have used a semiconducting (8,0)CNT and a metallic (5,5)CNT with similar diameters to study the interaction of different kinds of ions inside and across these tubes and elucidate the differences presented by each kind of tube with each kind of ion.