Physical Sciences and Mathematics Commons^™

First-Principles Calculations For Nitrogen-Containing Single-Walled Carbon Nanotubes, James P. Lewis, Mingwen Zhao, Yueyugan Xia, Ruiqin Zhang

Faculty Publications

We present calculations for possible configurations of nitrogen-containing single-walled carbon nanotubes and their electronic properties obtained with the ab initio tight-binding FIREBALL method. It is found that nitrogen atoms can be energetically incorporated into the carbon network in three forms: Substitution, substitution with formation of a vacancy structure, and chemical adsorption. The different forms exhibit different local densities of states near the Fermi levels, which might suggest a potential method to control the electronic properties of nitrogen-doped carbon nanotubes