Isotopic effects of hydrogen adsorption in carbon nanotubes

Abstract

We present diffusion Monte Carlo calculations of D${}_2$ adsorbed inside a narrow carbon nanotube. The 1D D${}_2$ equation of state is reported, and the one-dimensional character of the adsorbed D${}_2$ is analyzed. The isotopic dependence of the constitutive properties of the quantum fluid are studied by comparing D${}_2$ and H${}_2$. Quantum effects due to their different masses are observed both in the energetic and the structural properties. The influence of the interatomic potential in one-dimensional systems is also studied by comparing the properties of D${}_2$ and ${}^4$He which have nearly the same mass but a sizeably different potential. The physics of molecular hydrogen adsorbed in the interstitial channels of a bundle of nanotubes is analyzed by means of both a diffusion Monte Carlo calculation and an approximate mean field method.

17 pages, revtex, 9 ps figures, to be appear in Phys. Rev. B

Cited by in corpus (8)

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• Vibrational properties and diffusion of hydrogen on graphene
• Isotopic and spin selectivity of H_2 adsorbed in bundles of carbon nanotubes
• H2 in the interstitial channels of nanotube bundles
• Bose-Einstein Condensation of Helium and Hydrogen inside Bundles of Carbon Nanotubes
• Molecular hydrogen in graphite: A path-integral simulation
• 4He adsorbed inside (10,10) single walled carbon nanotubes
• Quantum Fluids in Nanotubes: a Quantum Monte Carlo Approach