Lattice dilation near a single hydrogen molecule in an interstitial channel within a nanotube bundle
Soft Condensed Matter
2007-05-23 v1 Materials Science
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.
Cite
@article{arxiv.cond-mat/0307580,
title = {Lattice dilation near a single hydrogen molecule in an interstitial channel within a nanotube bundle},
author = {M. Mercedes Calbi and Ari Mizel and Milton W. Cole},
journal= {arXiv preprint arXiv:cond-mat/0307580},
year = {2007}
}