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 language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - May 1 2004|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics