The Mechanism of Single-Walled Carbon Nanotube Growth and Chirality Selection Induced by Carbon Atom and Dimer Addition
作者： Qiang Wang , Man-Fai Ng , Shuo-Wang Yang , Yanhui Yang , Yuan Chen
DOI: 10.1021/NN901761U
关键词: Transition state 、 Carbon nanotube 、 Nanotube 、 Chirality (chemistry) 、 Materials science 、 Potential energy 、 Atom 、 Stereochemistry 、 Carbon 、 Dimer 、 Crystallography
摘要: On the basis of abounding density function calculations, a mechanism is proposed to explain single-walled carbon nanotube (SWCNT) growth and chirality selection induced by single C atom C2 dimer addition under catalyst-free conditions. Two competitive reaction paths, change through addition, are identified. The structures intermediates transition states along potential energy surfaces during formation near-armchair (6,5), (7,5), (8,5), (9,5) caps initiated from armchair cap (5,5) elucidated in detail. results show that direct adsorptions or on growing have no barrier. Moreover, incorporations adsorbed display low barriers, indicating SWCNT thermodynamically kinetically feasible In also highlight concentrations a...
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