Issue 7, 2019

Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

Abstract

A first-principles study of the spectroscopy of a single hydrogen molecule rotating inside and outside of 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 the dispersionless and dispersion contributions is key in determining the angular dependence of the H2–nanotube interaction, which is strongly influenced by the diameter of the carbon nanotubes. As a consequence, the structure of molecular energy levels is very different in wide and narrow nanotubes with the diameter above and below 1 nanometer, respectively. Strong anisotropy effects lead to a rather constrained rotation of molecular hydrogen inside narrow nanotubes.

Graphical abstract: Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

Supplementary files

Article information

Article type
Paper
Submitted
28 Jun 2018
Accepted
03 Ago 2018
First published
06 Ago 2018

Phys. Chem. Chem. Phys., 2019,21, 3423-3430

Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

M. P. de Lara-Castells and A. O. Mitrushchenkov, Phys. Chem. Chem. Phys., 2019, 21, 3423 DOI: 10.1039/C8CP04109A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements