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

Abstract : The 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 wave functions and energies are calculated using an ad hoc-developed discrete variable representation (DVR) numerical approach in internal coordinates, with the space grid approaching a few billion grid points. We unambiguously demonstrate 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 solid-like behavior resembling that of quantum rings featuring persistent current (charged particles) or persistent flow (neutral particles).
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https://hal-upec-upem.archives-ouvertes.fr/hal-02875929
Contributor : Alexander Mitrushchenkov <>
Submitted on : Friday, June 19, 2020 - 7:43:35 PM
Last modification on : Saturday, June 20, 2020 - 3:30:42 AM

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María Pilar de Lara-Castells, Alexander Mitrushchenkov. From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter. Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11, pp.5081-5086. ⟨10.1021/acs.jpclett.0c01432⟩. ⟨hal-02875929⟩

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