Skip to main content
. 2016 Jan 25;7:10475. doi: 10.1038/ncomms10475

Figure 6. Density functional theory results.

Figure 6

(a) Calculated density of states with (cyan) and without (black) adsorbed ion plotted versus energy, (b) ionization/adsorption energy diagram for N2+ adsorbed to the surface of an (8,0) CNT and (c) electron density plot for the gamma point conduction band wavefunction on the CNT with adsorbed N2+ ion. The equilibrium adsorbed ion–CNT separation was found to be ∼3 Å, with significant charge transfer of 0.8 electrons to the adsorbed ion. The large binding energies found for ion adsorption on CNTs indicate quasi-stable ion residency, which explains the long (milliseconds to minutes) observed lifetimes.