Theoretical Study of the Interactions of In+ and In3+ with Stone−Wales Defect Single-Walled Carbon Nanotubes

We have performed a density functional study on the binding of indium ions (In + and In 3+ ) to the surface of pristine and defective armchair single-wall carbon nanotubes (SWNT). Among the various structural isomers that are studied, the position above the hexagon is found to be the most stable site for absorption, while the binding is enhanced in the defective SWNT compared to that in the pristine SWNT. The computed Mulliken charges, HOMO−LUMO gap energies, interactions, and interaction energies of the systems reveal fascinating electronic charge delocalization phenomena explaining the observed electromigration.