Contribution of Chirality to the Adsorption of a Kr Atom on a Single Wall Carbon Nanotube

Recent theoretical and simulation studies (Lueking et al. Phys Rev B 75:195425, 2007 ; Kim et al. J Phys Chem 115:7249–7257, 2011 ) on the adsorption of Kr on suspended nanotubes yielded different commensurate phases at submonolayer coverage than those found in a pioneering experiment (Wang et al. S...

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Bibliographic Details
Published in:Journal of low temperature physics 2014-05, Vol.175 (3-4), p.590-603
Main Authors: Kim, Hye-Young, Booth, Eric C., Mbaye, Mamadou T., Gatica, Silvina M.
Format: Article
Language:English
Subjects:
Adsorption
Characterization and Evaluation of Materials
Chirality
Computer simulation
Condensed Matter Physics
Low temperature physics
Magnetic Materials
Magnetism
Mathematical analysis
Nanotubes
Phases
Physics
Physics and Astronomy
Single wall carbon nanotubes
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Summary:Recent theoretical and simulation studies (Lueking et al. Phys Rev B 75:195425, 2007 ; Kim et al. J Phys Chem 115:7249–7257, 2011 ) on the adsorption of Kr on suspended nanotubes yielded different commensurate phases at submonolayer coverage than those found in a pioneering experiment (Wang et al. Science 327:552–555, 2010 ). This controversy between calculations and experiments is yet to be resolved. One of the tentative explanations of the apparent discrepancy is the possibly different chirality as the chirality of the nanotubes used in the experiment is not known. To address the question on chirality, we calculated the adsorption potential of krypton atoms on two sets of single wall carbon nanotubes of same radii with distinct chiralities. We found novel symmetries of the adsorption sites on a nanotube, which systematically vary depending on its chirality with an unexpected, yet intuitive delicacy. The same approach is equally feasible for other gases (Ar, Xe, CH 4 , etc.). The results of classical grand canonical Monte Carlo simulations confirm the predicted behavior of adsorption phases.
ISSN:0022-2291
1573-7357
DOI:10.1007/s10909-014-1095-7