First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube.

The adsorption of Ni, Cd, and Pb on a zigzag (10, 0) carbon nanotube (CNT) surface was investigated using density functional theory. Binding energy calculations were performed, and the results indicated that the three metals are stably adsorbed on the nanotube surface. Moreover, the results showed that Cd is physisorbed whereas Ni and Pb are chemisorbed. Our studies show that the electronic properties of the CNT are modified by the chemisorption mechanism (Ni and Pb). After Ni and Pb adsorption, the nanotube changes from being a semiconductor to a metallic conductor. The nanotube remains semiconductive upon Cd physisorption, although a decrease in the band gap is observed. Also, Ni or Pb adsorption triggers a change in the magnetism of the nanotube through the induction of spin polarization. Not only can these results of our calculations be used to explain the adsorption mechanisms of these heavy metals on the CNT, but they are also useful for evaluating the potential of carbon nanotubes (CNTs) to act as filters and sensors of such metals.