Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/10127
Title: Atomistic simulation of the growth of defect-free carbon nanotubes
Authors: Xu, Z
Yan, T
Ding, F 
Issue Date: 2015
Publisher: Royal Society of Chemistry
Source: Chemical science, 2015, v. 6, no. 8, p. 4704-4711 How to cite?
Journal: Chemical Science 
Abstract: Atomistic simulation of defect-free single-walled carbon nanotube (SWCNT) growth is essential for the insightful understanding of the SWCNT's growth mechanism. Despite the extensive effort paid in the past two decades, the goal has not been completely achieved, due to the huge timescale discrepancy between atomistic simulation and the experimental synthesis of SWCNTs, as well as the lack of an accurate classical potential energy surface for large scale simulation. Here, we report atomistic simulations of defect-free SWCNT growth by using a new generation of carbon-metal potential and a hybrid method, in which a basin-hopping strategy is applied to facilitate the defect healing during the simulation. The simulations reveal a narrow diameter distribution and an even chiral angle distribution of the growth of SWCNTs from liquid catalyst, which is in agreement with most known experimental observations.
URI: http://hdl.handle.net/10397/10127
ISSN: 2041-6520
DOI: 10.1039/c5sc00938c
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