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http://hdl.handle.net/10261/145953
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Hauser, Andreas W. | es_ES |
dc.contributor.author | Mitrushchenkov, Alexander O. | es_ES |
dc.contributor.author | Lara Castells, María Pilar de | es_ES |
dc.date.accessioned | 2017-03-01T13:06:03Z | - |
dc.date.available | 2017-03-01T13:06:03Z | - |
dc.date.issued | 2017-01-31 | - |
dc.identifier.citation | Journal of Physical Chemistry C 121(7): 3807–3821 (2017) | es_ES |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10261/145953 | - |
dc.description | 15 págs.; 9 figs.; 3 tabs. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. | es_ES |
dc.description.abstract | We study the quantum nuclear motion of N 4He atoms or N N2 molecules (N < 4) confined in carbon nanotubes using an ad hoc-developed nuclear wave function-based approach. Density functional theory (DFT)-based symmetry-adapted perturbation theory is used to derive parameters for a new pairwise potential model describing the gas adsorption to carbon materials. The predicted nuclear motion of He atoms inside a confining potential is directly compared to probability densities obtained by orbital-free He-DFT theory. The interaction of small clusters of adsorbates is also studied via a combination of both the discrete atomic and the continuous density approaches. Our results agree well with previously reported experimental and theoretical studies and provide new physical insights into the very different quantum confinement effects depending on the diameter of the carbon nanotubes and the impact of quantum phenomena on the gas storage capabilities at low temperatures. ACS AuthorChoice | es_ES |
dc.description.sponsorship | This work has been partly supported by the COST Action CM1405 “Molecules in Motion” (MOLIM) and MICINN (Spain) under Grant No. MAT2016-753354-P. MPdLC thanks the CTI (CSIC) and CESGA supercomputer facilities (Spain) for the resources provided. | es_ES |
dc.description.sponsorship | We acknowledge support by the CSIC Open Access Publication Initiative through its Unit of Information Resources for Research (URICI). | - |
dc.language.iso | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-753354-P | es_ES |
dc.relation.isversionof | Publisher's version | es_ES |
dc.rights | openAccess | es_ES |
dc.title | Quantum nuclear motion of helium and molecular nitrogen clusters in carbon nanotubes | es_ES |
dc.type | artículo | es_ES |
dc.identifier.doi | 10.1021/acs.jpcc.6b12959 | - |
dc.description.peerreviewed | Peer reviewed | es_ES |
dc.relation.publisherversion | http://doi.org/10.1021/acs.jpcc.6b12959 | es_ES |
dc.identifier.e-issn | 1932-7455 | - |
dc.contributor.funder | European Cooperation in Science and Technology | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | es_ES |
dc.contributor.funder | Consejo Superior de Investigaciones Científicas (España) | es_ES |
dc.contributor.funder | Centro de Supercomputación de Galicia | es_ES |
dc.contributor.funder | CSIC - Unidad de Recursos de Información Científica para la Investigación (URICI) | - |
dc.relation.csic | Sí | es_ES |
oprm.item.hasRevision | no ko 0 false | * |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000921 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003339 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
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Quantum Nuclear Motion.pdf | Artículo principal | 3,57 MB | Adobe PDF | Visualizar/Abrir |
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