Adsorptions of proton, hydroxide on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes

The adsorptions of proton and hydroxide on the perfect and defect armchair (5,5) SWCNTs of cap-ended C80, C120 and open-ended C80H20 and on their protonated structures in the systems with and without water were studied using Hartree-Fock and two-layered ONIOM(MO:MO) methods. The adsorption energies and thermodynamic properties of all the adsorptions on various types of armchair (5,5) SWCNTs and their strain energies for all the adsorbed-state structures of SWCNTs were determined.