Lattice dilation near a single hydrogen molecule in an interstitial channel within a nanotube bundle

M. Mercedes Calbi, Ari Mizel, Milton W. Cole

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Abstract

We explore the ground state of a single hydrogen molecule within an interstitial channel (IC) of a bundle of carbon nanotubes. A previous (variational) study found that when many molecules are present, comprising a dense fluid, the nanotube lattice is slightly dilated, with a 1% relative increase of lattice constant. Although small, that dilation doubled the binding energy per molecule inside the IC's. Here, in the case of a single particle, the result is an even smaller dilation, localized near the particle, and a much smaller increase of the binding energy.

Original languageEnglish (US)
Article number195408
Pages (from-to)195408-1-195408-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number19
DOIs
StatePublished - May 1 2004

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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