Ab-initio Study of Nitrogen Effect on Carbon Nanotube Growth

Hyo-Shin Ahn, Seung-Cheol Lee, Seungwu Han, Kwang-Ryeol Lee, Doh-Yeon Kim
 

The energetics and kinetics of the carbon nanotube growth are studied using an ab initio method. Specifically, the role of nitrogen atom is analyzed 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 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.