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

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