Abstract
Simulations adopting the generalized gradient approximation in the density functional theory were performed to investigate the reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of the structure of carbon nanotubes enhances their chemical reactivity. Adsorption of W, Ta, or Nb on a (5,0) nanotube with a Stone–Wales defect was shown to have characteristically strong chemisorption. Bond-breaking in the C–C network and formation of a local metal–carbon complex were observed during the simulation. The adsorption of W, Ta, Nb, or Mo on a twisted (5,0) nanotube showed a preferred breaking of several bonds, even creating an opening in the wall. The enhanced chemical reactivity of deformed nanotubes is characterized by the formation of a metal–carbon complex. Applications of the reaction are suggested.