RT Journal Article
T1 H2 in the interstitial channels of nanotube bundles
A1 Gordillo, M.C.
A1 Boronat, J.
A1 Casulleras, J.
K1 Carbon nanotubes
K1 Monte Carlo method
AB The equation of state of H2 adsorbed in the interstitial channels of a carbon nanotube bundle has been calculated using the diffusion Monte Carlo method. The possibility of a lattice dilation, induced by H2 adsorption, has been analyzed by modeling the cohesion energy of the bundle. The influence of factors such as the interatomic potentials, the nanotube radius, and the geometry of the channel on the bundle swelling is systematically analyzed. The most critical input is proved to be the C¿H2 potential. Using the same model than in planar graphite, the dilation is smaller than in previous estimations or even inexistent. H2 is highly unidimensional near the equilibrium density, the radial degree of freedom appearing progressively at higher densities.
PB American Physical Society
SN 1098-0121
YR 2003
FD 2003-09
LK http://hdl.handle.net/10433/911
UL http://hdl.handle.net/10433/911
LA en
NO Physical Review B - Condensed Matter and Materials Physics, 2003;68(12):1254211-1254216
NO Universidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 22, 2026