Energetics of Stone-Wales Defects in 4 Å Carbon Nanotubes
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.
Document Type: Research Article
Publication date: April 1, 2010
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