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dc.contributor.authorGordillo, M.C. 
dc.contributor.authorBoronat, J.
dc.contributor.authorCasulleras, J.
dc.date.accessioned2014-06-09T17:07:19Z
dc.date.available2014-06-09T17:07:19Z
dc.date.issued2003-09
dc.identifier.citationPhysical Review B - Condensed Matter and Materials Physics, 2003;68(12):1254211-1254216
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/10433/911
dc.description.abstractThe equation of state of H2 adsorbed in the interstitial channels of a carbon nanotube bundle has been calculated using the diffusion Monte Carlo method. The possibility of a lattice dilation, induced by H2 adsorption, has been analyzed by modeling the cohesion energy of the bundle. The influence of factors such as the interatomic potentials, the nanotube radius, and the geometry of the channel on the bundle swelling is systematically analyzed. The most critical input is proved to be the C¿H2 potential. Using the same model than in planar graphite, the dilation is smaller than in previous estimations or even inexistent. H2 is highly unidimensional near the equilibrium density, the radial degree of freedom appearing progressively at higher densities.
dc.description.sponsorshipUniversidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
dc.format.mimetypeapplication/pdf
dc.language.isoen
dc.publisherAmerican Physical Society
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevB.68.125421
dc.rightsAmerican Physical Society
dc.subjectCarbon nanotubes
dc.subjectMonte Carlo method
dc.titleH2 in the interstitial channels of nanotube bundles
dc.typeinfo:eu-repo/semantics/article
dc.description.versionVersión del editor
dc.rights.accessRightsopenAccesses_ES


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