Energetics of Stone-Wales Defects in 4 Å Carbon Nanotubes

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Abstract:

Density functional calculations have been performed to study the formation of Stone-Wales defects in 4 Å single-wall carbon nanotubes, which were firstly synthesized inside the AFI zeolite template. The minimum energy paths from perfect tubes to defect-containing ones are calculated by the nudged elastic band method. It is found that the C–C bonds "along" the tube axis are more likely to be rotated than those bonds "around" the circumference. There is a marked chirality dependence of the formation barriers, which are found to be lower than that of graphite. Our results may raise a question on the origin of superconductivity observed in these 4 Å tubes.

Keywords: CARBON NANOTUBES; DENSITY FUNCTIONAL THEORY; STONE-WALES DEFECT

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2010.1910

Publication date: April 1, 2010

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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