title: Ni adsorption on Stone-Wales defect sites in single-wall carbon nanotubes.
abstract: Ni adsorption on Stone-Wales defect sites in (10,0) zigzag and (5,5) armchair single-wall carbon nanotubes was studied using the density functional theory. The stable adsorption sites and their binding energies on different Stone-Wales defect types were analyzed and compared to those on perfect side walls. It was determined that the sites formed via fusions of 7-7 and 6-7 rings are the most exothermic in the cases of (10,0) and (5,5) defective tubes. In addition C-C bonds associated with Stone-Wales defects are more reactive than the case for a perfect hexagon, thus enhancing the stability of the Ni adsorption. Moreover, the Ni adsorption was found to show a noticeable relationship to the orientation of the Stone-Wales defects with respect to the tube axis. The nature of the Ni adsorption on Stone-Wales defects that have the similar orientation is identical, in spite of the different chiralities.
authors.affiliation: Laboratory of Nano Materials Simulation and Fabrication, Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea.
authors.forename: Seong Ho
authors.initials: SH
authors.lastname: Yang
authors.forename: Weon Ho
authors.initials: WH
authors.lastname: Shin
authors.forename: Jeung Ku
authors.initials: JK
authors.lastname: Kang