Abstract:
The prospect of carbon nanotube being applied to problems with energy storage and molecular electronic devices has been theoretically studied. In terms of electrode materials for energy storage devices, we found that the Li/Li+ are localized near the nanotube sidewall. Binding energies tend to depend on being odd or even on the chiral vector (n,0). It can be envisaged that the surface diffusion of Li/Li+ can easily take place along the internal wall, while being hindered on the external wall. In the case of two Li atoms adsorption inside 4 ˚A-diameter nanotubes, Li atoms can be pulled into the (3,3) and (4,2) tubes easier than (5,0) tube. The (5,0) tube allows the formation of a Li2 cluster near the tube center. In contrast, (3,3) tube prefers Li atoms to locate near the tube mouths, whereas there is no favored location found for (4,2) tube. The intercalated atoms affect the geometric parameters at the central region more than the rest of the nanotube. For mixed interior/exterior Li2 adsorptions on nanotubes, we found that the tubes helicities difference could affect the lithium coverage on the external wall. Free surface diffusion of Li is allowed on (4,2) and (5,0) tubes, implying that (3,3) tube could be less useful for anode material in Li-battery. These results show that chirality plays a crucial role in Li-nanotube interactions, which suggests that suitable chiralities are needed in Li battery. In terms of molecular electronic devices, we have examined the addition of the topological defects into the nanotubes wall as the straight and T-shape junction topologies in order to understand the relationship between the geometric and electronic properties. The results reveal that geometric and electronic structures are highly dependent on a variation in tube helicity and the diameter of the nanotubes."