Abstract
The condensation and phase transitions of hydrogen molecules confined in single-walled carbon nanotubes have been studied using ab initio calculations and molecular dynamics simulations. At low temperature the van der Waals surface of a narrow (5,5) tube forces the molecules to form quasi-one-dimensional lattices with the molecular orientation highly polarizing along the axial direction of the tube. Various lattice structures are observed in (5,5) and (10,10) tubes when the density of molecules is changed. At higher temperature clear solid-liquid phase transitions are observed.
- Received 27 December 2002
DOI:https://doi.org/10.1103/PhysRevB.67.115117
©2003 American Physical Society