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Title: Surface reconstructions and stability of X-shaped carbon nanotube junction
Authors: Meng, FY
Shi, SQ 
Xu, DS
Chan, CT
Issue Date: 14-Jan-2006
Source: Journal of chemical physics, 14 Jan. 2006, v. 124, no. 2, 024711, p. 1-4
Abstract: A complete surface reconstruction takes place after a local connection between two crossed tubes is established, leading to the creation of an extended X-shaped junction constituted by topological defects with smooth negative curvature. Molecular-dynamics simulations show that the surface reconstructions occur through (1) generalized Stone-Wales transformation and (2) the movement of sp and sp³ atoms and their transformation to sp² atoms by bond rearrangement. Based on both the principle of energy minimization and a generalized Euler’s rule, it is demonstrated that the most stable structure for X junctions contains only 12 heptagons. The annealing temperature influences the topological structure and stability of junctions.
Keywords: Carbon nanotubes
Surface reconstruction
Topology
Molecular dynamics method
Bonds (chemical)
Annealing
Publisher: American Institute of Physics
Journal: Journal of chemical physics 
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.2150210
Rights: © 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in F. Y. Meng et al., J. Chem. Phys. 124, 024711 (2006) and may be found at http://link.aip.org/link/?jcp/124/024711.
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