Formation of single-walled carbon nanotube via the interaction of graphene nanoribbons: ab initio density functional calculations.
The interaction of bare graphene nanoribbons (GNRs) was investigated by ab initio density functional theory calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Remarkably, two bare 8-GNRs with zigzag-shaped edges are predicted to form an (8, 8) armchair single-wall carbon nanotube (SWCNT) without any obvious activation barrier. The formation of a (10, 0) zigzag SWCNT from two bare 10-GNRs with armchair-shaped edges has activation barriers of 0.23 and 0.61 eV for using the LDA and the revised PBE exchange correlation functional, respectively. Our results suggest a possible route to control the growth of specific types SWCNT via the interaction of GNRs.
Du
A J
AJ
Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Brisbane, Australia.
Smith
Sean C
SC
Lu
G Q
GQ