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Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing

AuthorsLara Castells, María Pilar de ; Hauser, Andreas W.; Mitrushchenkov, Alexander O. ; Fernández-Perea, Ricardo
Issue Date17-Oct-2017
PublisherRoyal Society of Chemistry
CitationPhysical Chemistry Chemical Physics 19: 28621-28629 (2017)
AbstractAn ab initio study of quantum confinement of deuterium clusters in carbon nanotubes is presented. First, density functional theory (DFT)-based symmetry-adapted perturbation theory is used to derive parameters for a pairwise potential model describing the adsorbate¿nanotube interaction. Next, we analyze the quantum nuclear motion of N D2 molecules (N < 4) confined in carbon nanotubes using a highly accurate adsorbate-wave-function-based approach, and compare it with the motion of molecular hydrogen. We further apply an embedding approach and study zero-point energy effects on larger hexagonal and heptagonal structures of 7¿8 D2 molecules. Our results show a preference for crystalline hexagonal close packing hcp of D2 molecules inside carbon nanotubes even at the cost of a reduced volumetric density within the cylindrical confinement.
Description9 pags., 7 figs., 3 tabs. -- Open Access funded by Creative Commons Atribution Licence 3.0
Publisher version (URL)http://doi.org/10.1039/c7cp05869a
Identifiersdoi: 10.1039/C7CP05869A
issn: 1463-9084
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