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

1

Issued Date

2007-06-13

Resource Type

Article

ISSN

00092614

DOI

10.1016/j.cplett.2007.05.005

Other identifier(s)

2-s2.0-34249731881

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Chemical Physics Letters. Vol.441, No.1-3 (2007), 127-131

Suggested Citation

Raina Wanbayor, Vithaya Ruangpornvisuti Adsorptions of proton, hydroxide on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes. Chemical Physics Letters. Vol.441, No.1-3 (2007), 127-131. doi:10.1016/j.cplett.2007.05.005 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/24351

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Title

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

Author(s)

Raina Wanbayor
 Vithaya Ruangpornvisuti

Other Contributor(s)

Mahidol University

Abstract

The 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.

Keyword(s)

Chemistry
 Physics and Astronomy

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URI

https://repository.li.mahidol.ac.th/handle/123456789/24351

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Scopus 2006-2010