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From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a 1-nm Carbon Nanotube

AuthorsLara Castells, María Pilar de ; Mitrushchenkov, Alexander O.
Issue Date8-Jun-2020
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry Letters (2020)
AbstractThe quantum motion of clusters of up to four deuterium molecules under confinement in a single-wall (1-nm diameter) carbon nanotube is investigated by applying a highly accurate full quantum treatment of the most relevant nuclear degrees of freedom and an ab initio-derived potential model of the underlying dispersion-dominated intermolecular interactions. The wavefunctions and energies are calculated using an ad-hoc-developed discretevariable-representation (DVR) numerical approach in internal coordinates, with the space grid approaching a few billions of grid points. We unambiguously predict the formation of a solid-like pyramidal one-dimensional chain structure of molecules under the cylindrical nanotube confinement. The onset of solid-like packing is explained by analyzing the potential minima landscape. The stabilization of collective rotational motion through “rigid rotations” of four deuterium molecules provides conclusive evidence for the onset of a quantum solidlike behaviour resembling that of quantum rings featuring persistent current (charged particles) or persistent flow (neutral particles).
Description10 pags., 4 figs., 2 tabs.
Publisher version (URL)https://doi.org/10.1021/acs.jpclett.0c01432
Appears in Collections:(CFMAC-IFF) Artículos
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