Abstract
A recent experimental study [ Ohba, Sci. Rep. 2016, 6, 28992 ] of gas adsorption on single-walled carbon nanotubes at temperatures between 2 and 5 K reported a quenched propagation of helium through carbon nanotubes with diameters below 7 Å despite the small kinetic diameter of helium atoms. After assessing the performance of a potential model for the He-nanotube interaction via ab initio calculations with density functional theory-based symmetry adapted perturbation theory, we apply orbital-free helium density functional theory to show that the counterintuitive experimental result is a consequence of the exceptionally high zero-point energy of helium and its tendency to form spatially separated layers of helium upon adsorption at the lowest temperatures. Helium filling factors are derived for a series of carbon nanotubes and compared to the available experimental data.
Original language | English |
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Pages (from-to) | 4929-4935 |
Number of pages | 7 |
Journal | The Journal of Physical Chemistry Letters |
Volume | 7 |
Issue number | 23 |
DOIs | |
Publication status | Published - 1 Dec 2016 |
ASJC Scopus subject areas
- Materials Science(all)
Fields of Expertise
- Advanced Materials Science