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Isotopic effects of hydrogen adsorption in carbon nanotubes

M. C. Gordillo·J. Boronat·J. Casulleras
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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.

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M. C. Gordillo, J. Boronat, J. Casulleras. 2001-09-26. Isotopic effects of hydrogen adsorption in carbon nanotubes. https://doi.org/10.1103/physrevb.65.014503

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