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

Abstract : An 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 o 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.
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https://hal-upec-upem.archives-ouvertes.fr/hal-01629112
Contributor : Alexander Mitrushchenkov <>
Submitted on : Monday, November 6, 2017 - 9:42:28 AM
Last modification on : Thursday, March 19, 2020 - 11:52:04 AM

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María Pilar de Lara-Castells, Andreas W. Hauser, Alexander O. Mitrushchenkov, Ricardo Fernández-Perea. Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (42), pp.28621 - 28629. ⟨10.1039/C7CP05869A⟩. ⟨hal-01629112⟩

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