First-principles study of the electronic and magnetic properties of defective carbon nanostructures

Abstract

Using ab initio calculations we habe carried out an extensive study of the electronic and magnetic propeerties of defects and impurities in graphene and carbon nanotubes. In particular, we have focused on the following topics: Electronic structure of substitutional magnetic impurities: mapping to simple models Spin-Strain phase diagram for defective graphene Magnetic order and exchange interactions between substitutional Co impurities in graphene. Effect of covalent functionalization in graphene and carbon nanotubes