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

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dc.contributor.authorRaina Wanbayoren_US
dc.contributor.authorVithaya Ruangpornvisutien_US
dc.contributor.otherMahidol Universityen_US
dc.date.accessioned2018-08-24T01:46:36Z
dc.date.available2018-08-24T01:46:36Z
dc.date.issued2007-06-13en_US
dc.description.abstractThe 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.en_US
dc.identifier.citationChemical Physics Letters. Vol.441, No.1-3 (2007), 127-131en_US
dc.identifier.doi10.1016/j.cplett.2007.05.005en_US
dc.identifier.issn00092614en_US
dc.identifier.other2-s2.0-34249731881en_US
dc.identifier.urihttps://repository.li.mahidol.ac.th/handle/20.500.14594/24351
dc.rightsMahidol Universityen_US
dc.rights.holderSCOPUSen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=34249731881&origin=inwarden_US
dc.subjectChemistryen_US
dc.subjectPhysics and Astronomyen_US
dc.titleAdsorptions of proton, hydroxide on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubesen_US
dc.typeArticleen_US
dspace.entity.typePublication
mu.datasource.scopushttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=34249731881&origin=inwarden_US

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