The Effect of 3d-Metal Dopants on the Electronic Structure of Carbon Nanotubes

Abstract—In the course of synthesis of nanotubes, atoms of transition metals used as a catalyst can be substituted for carbon atoms. The electronic properties of semiconducting (13,0) and metallic (5,5) nanotubes doped with Co and Ni atoms have been calculated by ab initio quantum-chemical methods. The total and partial densities of states have been determined. The conclusion has been made that Co and Ni substituted for carbon disturb the electronic structure of metallic and semiconducting nanotubes. Such dopants can be detected by spectral and electrical measurements.