Abstract
The adsorption of the hydrogen and methane molecules on the untwisted and twisted carbon nanotubes of type (5,5) are investigated by atomic scale simulation, using the empirical bond order (REBO) force field.1 It is found that the adsorptions of both molecules on the untwisted nanotube are endothermic processes, while the adsorptions on the twisted nanotube become exothermic and moreover the molecules are dissociating on some of the adsorption sites.
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Chihaia, V., Ghita, A., Seong, B.S., Suh, S.H. (2008). Theoretical Study of the Adsorbed Small Molecule on Twisted Nanotubes by Atomic Scale Simulations. In: Vaseashta, A., Mihailescu, I.N. (eds) Functionalized Nanoscale Materials, Devices and Systems. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8903-9_47
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DOI: https://doi.org/10.1007/978-1-4020-8903-9_47
Publisher Name: Springer, Dordrecht
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Online ISBN: 978-1-4020-8903-9
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