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Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes

AuthorsLara Castells, María Pilar de ; Hauser, Andreas W.; Mitrushchenkov, Alexander O.
Issue Date7-Jun-2017
Citation11th QFC (2017)
AbstractHigh-surface areas and precisely tuned pores of carbon nanotubes make them relevant materials for applications such as in gas adsorption, selective separation of light isotopes, and nanoreactors for quasi one-dimensional confinement of metal nanoparticles. Understanding the role of quantum nuclear effects and intramolecular interactions in the motion of molecules in carbon nanotubes is deeply fundamental. Very recent experimental measurements at low temperatures (2-5 K) of Ohba [1] revealed that much more molecules of nitrogen than helium atoms absorb in small diameter (below 0.7 nm) carbon nanopores, despite of the larger kinetic diameter of the former. Using the helium density-functional formulation for a large 4He droplet containing a carbon nanotubes inside, we first show that the experiment can be understood by considering very large zero-point effects in the helium motion, which includes the formation of cavities with zero helium densities [1]. Second, we present an ad-hoc developed nuclear wave-function treatment to provide a detailed insight into the effects of quantum confinement for both N2 and 4He clusters in carbon nanotubes as a function of the tube diameter [3]. Third, we describe our novel pairwise potential model [3] describing the gas adsorption to carbon materials which relies on DFT-based symmetry-adapted perturbation theory [4]. Finally, we propose an embedding approach combining nuclear density functional and wave-function treatments [3]. [1] Ohba 2016 Sci. Rep. 6 28992. [2] A. W. Hauser and M. P. deLara-Castells 2016 J. Phys. Chem. Lett. 7 4929. [3] A. W. Hauser, A. O.~Mitrushchenkov, and M.P. de Lara-Castells 2017 J. Phys. Chem. C 121 3807. [4] M. P. de~Lara-Castells and A. O.Mitrushchenkov, 2015 J. Phys. Chem. 119 11022.
DescriptionConferencia invitada. -- Conference on Quantum Fluid Clusters, Obergurgl, Austria from 7th to 9th of June 2017. -- https://www.uibk.ac.at/congress/qfc2017/
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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