Authors: L.G. Zhou, F.Y. Meng and S.Q. Shi
Affilation: Hong Kong Polytechnic University, China
Pages: 154 - 157
Keywords: defect, carbon nanotubes, impurity adsorption
As more experimental results become available and theoretical investigations get deeper, carbon nanotube (CNT) is found to be not as perfect as it seems. Due to this reason, the presence and roles of defects in CNTs have received much attention in recent years. Here we report the effects of Stone-Wales defects (SWD) in CNTs on adsorption capacity of foreign atoms by using a first-principles method. The motivation of this research is based on the fact that, at least two potential applications of CNTs, energy storage and composite reinforcement, are related to the adsorption capacity of hydrogen or other foreign atoms on carbon nanotubes, and that this capacity may be influenced by defect structures in CNTs. The goal of the current calculation is to estimate the binding energies of carbon nanotube with a serious of foreign elements and examine the role of defects therein.