| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391677 | Chemical Physics Letters | 2007 | 5 Pages |
Abstract
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.
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Authors
Raina Wanbayor, Vithaya Ruangpornvisuti,