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Title: Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
Author: Suarez, J.
Huarte Larrañaga, Fermín
Keywords: Nanotubs
Spectrum analysis
Issue Date: 14-Aug-2012
Publisher: American Institute of Physics
Abstract: The energy levels of a hydrogen molecule embedded in the cavity of single-walled carbon nanotubes with different morphologies are studied using quantum dynamics simulations. All degrees of freedom of the confined molecule are explicitly included in our model, revealing that the vibrational motion is notably affected by the presence of a confining potential. The most relevant effects are neverthe- less found in the rotational motion of the molecule and the appearance of a quantized translational motion. We further analyze the dependence of the confinement effects on the interaction potential, considering different parameters for the carbon-hydrogen interaction.
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It is part of: Journal of Chemical Physics, 2012, vol. 137, p. 064320
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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