A study was made of the structural and electronic properties of nitrogen and boron doped carbon nanotubes in the presence of point surface defects. The calculations were carried out using an ab initio density functional computational method. The equilibrium structures, electronic density of states, and the charge transfer of B- and N-doped carbon nanotubes were examined in the presence of Stone-Wales defects and vacancies. The calculations showed that B and N impurity atoms combined with point surface defects induce substantial structural changes in carbon nanotubes. It was found that introducing a vacancy into B-/N-doped carbon nanotubes changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. The study reveals that B and N impurity atoms combined with point surface defects have significant effects on the electronic structure of carbon nanotubes. These results suggested that impurity atoms with point surface defects could be used to modify the electronic properties and the surface reactivity of carbon nanotubes.

Boron- and Nitrogen-Doped Carbon Nanotubes with Surface Defects: an ab initio Study. K.M.Al-Tarawneh, N.Al-Aqtash: Journal of Computational and Theoretical Nanoscience, 2013, 10[6], 1446-52