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Title: Formation energy of Stone–Wales defects in carbon nanotubes
Authors: Zhou, L. G.
Shi, San-qiang
Subjects: Carbon nanotubes
Crystal defects
EHT calculations
Issue Date: 11-Aug-2003
Publisher: American Institute of Physics
Source: Applied physics letters, 11 Aug. 2003, v. 83, no. 6, p. 1222-1224.
Abstract: A Stone–Wales (SW) defect is a dipole of 5–7 ring pair in a hexagonal network, which is one of the most important defective structures in carbon nanotubes (CNTs) that will affect mechanical, chemical, and electronic properties of CNTs. Using the extended Hückel method, we calculated the formation energy of SW defects in carbon nanotubes. The formation energy of SW defects was then fitted to a simple formula as a function of the tube radius and the orientation of a SW defect in the tube. This result provides a convenient tool for the study of thermodynamics and kinetics of SW defects, as well as the interaction of SW defects with other types of defects in CNTs.
Rights: © 2003 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 L.G. Zhou & San-Qiang Shi, Appl. Phys. Lett. 83, 1222 (2003) and may be found at
Type: Journal/Magazine Article
DOI: 10.1063/1.1599961
ISSN: 0003-6951 (print)
1077-3118 (online)
Appears in Collections:ME Journal/Magazine Articles

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