title: Energetics of Stone-Wales defects in 4 A carbon nanotubes.
abstract: Density functional calculations have been performed to study the formation of Stone-Wales defects in 4 A 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 A tubes.
authors.affiliation: Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices (Ministry of Education), Wuhan University, Wuhan 430072, China.
authors.forename: Y W
authors.initials: YW
authors.lastname: Wen
authors.forename: H J
authors.initials: HJ
authors.lastname: Liu
authors.forename: X J
authors.initials: XJ
authors.lastname: Tan
authors.forename: L
authors.initials: L
authors.lastname: Pan
authors.forename: J
authors.initials: J
authors.lastname: Shi