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Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

Abstract

A first-principle study of the spectroscopy of a single hydrogen molecule rotating inside and outside o carbon nanotubes is presented. Density functional theory (DFT)-based symmetry-adapted perturbation theory (SAPT) is applied to analyze the influence of the rotation in the dispersionless and dispersion energy contributions to the adsorbate-nanotube interaction. A potential model for the H2-nanotube interaction is proposed and applied to derive the molecular energy levels of the rotating hydrogen molecule. The SAPT-based analysis shows that a subtle balance between dispersionless and dispersion contributions is key in determining the angular dependence of the H2nanotube interaction, that is strongly influenced by the diameter of the carbon nanotube. As a consequence, the structure of molecular energy levels is very different in wide and narrow nanotubes with diameter above and below 1 nanometer, respectively. Strong anisotropy effects lead to a rather constrained rotation of molecular hydrogen inside narrow nanotubes.

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Publication details

The article was received on 28 Jun 2018, accepted on 03 Aug 2018 and first published on 06 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP04109A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

    M. P. de Lara-Castells and A. Mitrushchenkov, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04109A

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