Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels

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...

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Authors: Suarez, J., Huarte Larrañaga, Fermín
Format: article
Status:Published version
Publication Date:2012
Country:España
Institution:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repository:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/151165
Online Access:https://hdl.handle.net/2445/151165
Access Level:Open access
Keyword:Nanotubs
Ful·lerens
Espectroscòpia
Nanotubes
Fullerenes
Spectrum analysis
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spelling Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levelsSuarez, J.Huarte Larrañaga, FermínNanotubsFul·lerensEspectroscòpiaNanotubesFullerenesSpectrum analysisThe 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.American Institute of Physics2020202020122020info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion13 p.application/pdfhttps://hdl.handle.net/2445/151165Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1063/1.4742129Journal of Chemical Physics, 2012, vol. 137, p. 064320https://doi.org/10.1063/1.4742129(c) American Institute of Physics , 2012info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1511652026-05-29T05:05:01Z
dc.title.none.fl_str_mv Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
title Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
spellingShingle Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
Suarez, J.
Nanotubs
Ful·lerens
Espectroscòpia
Nanotubes
Fullerenes
Spectrum analysis
title_short Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
title_full Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
title_fullStr Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
title_full_unstemmed Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
title_sort Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels
dc.creator.none.fl_str_mv Suarez, J.
Huarte Larrañaga, Fermín
author Suarez, J.
author_facet Suarez, J.
Huarte Larrañaga, Fermín
author_role author
author2 Huarte Larrañaga, Fermín
author2_role author
dc.subject.none.fl_str_mv Nanotubs
Ful·lerens
Espectroscòpia
Nanotubes
Fullerenes
Spectrum analysis
topic Nanotubs
Ful·lerens
Espectroscòpia
Nanotubes
Fullerenes
Spectrum analysis
description 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.
publishDate 2012
dc.date.none.fl_str_mv 2012
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/151165
url https://hdl.handle.net/2445/151165
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1063/1.4742129
Journal of Chemical Physics, 2012, vol. 137, p. 064320
https://doi.org/10.1063/1.4742129
dc.rights.none.fl_str_mv (c) American Institute of Physics , 2012
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Institute of Physics , 2012
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 13 p.
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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