Surface reconstructions and stability of X-shaped carbon nanotube junction.
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.
Meng
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Department of Mechanical Engineering, Hong Kong Polytechnic University, Hong Kong, China. mmfymeng@polyu.edu.hk
Shi
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Xu
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Chan
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