Ahn, HS Lee, SC Han, S Lee, KR Kim, DY 2024-01-21T03:37:41Z 2024-01-21T03:37:41Z 2021-09-02 2006-02-14 0957-4484 https://pubs.kist.re.kr/handle/201004/135750 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. English IOP PUBLISHING LTD CHEMICAL-VAPOR-DEPOSITION GENERALIZED GRADIENT APPROXIMATION SYNCHRONOUS-TRANSIT METHOD PYROLYSIS MOLECULES STATES Ab initio study of the effect of nitrogen on carbon nanotube growth Article 10.1088/0957-4484/17/3/048 1 NANOTECHNOLOGY, v.17, no.3, pp.909 - 912 NANOTECHNOLOGY 17 3 909 912 scie scopus 000235641000048 2-s2.0-31044448932 Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Science & Technology - Other Topics Materials Science Physics Article CHEMICAL-VAPOR-DEPOSITION GENERALIZED GRADIENT APPROXIMATION SYNCHRONOUS-TRANSIT METHOD PYROLYSIS MOLECULES STATES Carbon Nanotube Growth Model Nitrogen