Ni adsorption on Stone-Wales defect sites in single-wall carbon nanotubes.
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.
Yang
Seong Ho
SH
Laboratory of Nano Materials Simulation and Fabrication, Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea.
Shin
Weon Ho
WH
Kang
Jeung Ku
JK