Ab initio study of the effect of nitrogen on carbon nanotube growth

Abstract

The energetics and kinetics of carbon nanotube growth are studied using an ab initio method. Specifically, the role of the nitrogen atom is analysed in detail for various pathways to the growth of the nanotube edge. The energy barriers are estimated by identifying transition states and it is found that the growth rate of a zigzag-type edge is significantly enhanced. The underlying physical mechanism is explained based on the electronic structure of nitrogen atoms embedded in the carbon networks.