Isotopic effects of hydrogen adsorption in carbon nanotubes

الأصل · EN

We present diffusion Monte Carlo calculations of D₂ adsorbed inside a narrow carbon nanotube. The 1D D₂ equation of state is reported, and the one-dimensional character of the adsorbed D₂ is analyzed. The isotopic dependence of the constitutive properties of the quantum fluid are studied by comparing D₂ and H₂. 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 D₂ and ⁴He 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.