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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arXiv · cond-mat/0307580

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 ICs. 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.

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M. Mercedes Calbi, Ari Mizel, Milton W. Cole. 2003-07-23. Lattice dilation near a single hydrogen molecule in an interstitial channel within a nanotube bundle. https://arxiv.org/abs/cond-mat/0307580

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