From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2020

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

Résumé

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).

Dates et versions

hal-02875929 , version 1 (19-06-2020)

Identifiants

Citer

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, 2020, 11, pp.5081-5086. ⟨10.1021/acs.jpclett.0c01432⟩. ⟨hal-02875929⟩
19 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More