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

María Pilar De Lara-Castells*, Andreas W. Hauser, Alexander O. Mitrushchenkov, Ricardo Fernández-Perea

*Corresponding author for this work

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)28621-28629
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number42
DOIs
Publication statusPublished - 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fields of Expertise

  • Advanced Materials Science

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