Raina WanbayorVithaya RuangpornvisutiMahidol University2018-08-242018-08-242007-06-13Chemical Physics Letters. Vol.441, No.1-3 (2007), 127-131000926142-s2.0-34249731881https://repository.li.mahidol.ac.th/handle/20.500.14594/24351The adsorptions of proton and hydroxide on the perfect and defect armchair (5,5) single-walled carbon nanotubes (SWCNTs) of cap-ended C80, C120and open-ended C80H20and on their protonated structures in the systems with and without water were studied using the Hartree-Fock and two-layered ONIOM(MO:MO) methods. The binding energies of all the adsorptions on various types of armchair (5,5) SWCNTs were obtained at the ONIOM(B3LYP/6-31G(d):AM1) level of theory. The strain energies for all the adsorbed-state structures of SWCNTs and thermodynamic properties for all the adsorptions computed at various levels of theory were obtained. © 2007 Elsevier B.V. All rights reserved.Mahidol UniversityChemistryPhysics and AstronomyArticleSCOPUS10.1016/j.cplett.2007.05.005