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dc.contributor.authorLara Castells, María Pilar dees_ES
dc.contributor.authorMitrushchenkov, Alexander O.es_ES
dc.identifier.citationJournal of Physical Chemistry Letters (2020)es_ES
dc.description10 pags., 4 figs., 2 tabs.es_ES
dc.description.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).es_ES
dc.description.sponsorshipThis work has been partly supported by the Spanish Agencia Estatal de Investigacion (AEI) and the Fondo Europeo de Desarrollo Regional (FEDER, UE) under Grant No. MAT2016-75354-P. The CESGA supercomputer center (Spain) and the CTI (CSIC) are acknowledged for having provided the computational resources.es_ES
dc.publisherAmerican Chemical Societyes_ES
dc.titleFrom Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a 1-nm Carbon Nanotubees_ES
dc.description.peerreviewedPeer reviewedes_ES
dc.contributor.funderMinisterio de Economía y Competitividad (España)es_ES
dc.contributor.funderCentro de Supercomputación de Galiciaes_ES
dc.contributor.funderCSIC - Centro Técnico de Informática (CTI)es_ES
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