A density functional study was made of the binding of indium ions (In+ and In3+) to the surface of pristine and defective armchair single-wall carbon nanotubes. Among the various structural isomers that were studied, the position above the hexagon was found to be the most stable site for absorption, while the binding was enhanced in the defective single-walled carbon nanotubes compared to that in the pristine single-walled carbon nanotubes. 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.

Theoretical Study of the Interactions of In+ and In3+ with Stone-Wales Defect Single-Walled Carbon Nanotubes. T.Simeon, K.Balasubramanian, C.R.Welch: Journal of Physical Chemistry Letters, 2010, 1[2], 457-62