Surface reconstructions and stability of X-shaped carbon nanotube junction

F. Y. Meng, San-Qiang Shi, D. S. Xu, C. T. Chan

Research output: Journal article publicationJournal articleAcademic researchpeer-review

11 Citations (Scopus)

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 s p3 atoms and their transformation to s p2 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.
Original languageEnglish
Article number024711
JournalJournal of Chemical Physics
Volume124
Issue number2
DOIs
Publication statusPublished - 23 Jan 2006

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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