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Issue 42, 2017
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Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing

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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 < 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.

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

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Publication details

The article was received on 28 Aug 2017, accepted on 12 Oct 2017 and first published on 17 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05869A
Citation: Phys. Chem. Chem. Phys., 2017,19, 28621-28629
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    Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing

    M. P. de Lara-Castells, A. W. Hauser, A. O. Mitrushchenkov and R. Fernández-Perea, Phys. Chem. Chem. Phys., 2017, 19, 28621
    DOI: 10.1039/C7CP05869A

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