Quantum Nuclear Motion of Helium and Molecular Nitrogen
Clusters in Carbon Nanotubes
Version 4 2017-03-29, 19:33
Version 3 2017-03-29, 19:19
Version 2 2017-02-14, 15:51
Version 1 2017-02-13, 22:04
Posted on 2017-03-29 - 19:33
We
study the quantum nuclear motion of N 4He atoms or N N2 molecules (N < 4) confined in carbon nanotubes using an ad hoc-developed nuclear wave function-based approach. Density
functional theory (DFT)-based symmetry-adapted perturbation theory
is used to derive parameters for a new pairwise potential model describing
the gas adsorption to carbon materials. The predicted nuclear motion
of He atoms inside a confining potential is directly compared to probability
densities obtained by orbital-free He-DFT theory. The interaction
of small clusters of adsorbates is also studied via a combination
of both the discrete atomic and the continuous density approaches.
Our results agree well with previously reported experimental and theoretical
studies and provide new physical insights into the very different
quantum confinement effects depending on the diameter of the carbon
nanotubes and the impact of quantum phenomena on the gas storage capabilities
at low temperatures.
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Hauser, Andreas
W.; Mitrushchenkov, Alexander O.; Pilar de Lara-Castells, María (2017). Quantum Nuclear Motion of Helium and Molecular Nitrogen
Clusters in Carbon Nanotubes. ACS Publications. Collection. https://doi.org/10.1021/acs.jpcc.6b12959
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AUTHORS (3)
AH
Andreas
W. Hauser
AM
Alexander O. Mitrushchenkov
MP
María Pilar de Lara-Castells