English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/213833
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:

Title

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
URIhttp://hdl.handle.net/10261/213833
DOIhttp://dx.doi.org/10.1021/acs.jpclett.0c01432
E-ISSN1948-7185
Appears in Collections:(CFMAC-IFF) Artículos
Files in This Item:
File Description SizeFormat 
Molecular Aggregation .pdf Embargoed until June 8, 2021Copia de autor1,83 MBAdobe PDFThumbnail
View/Open    Request a copy
Show full item record
Review this work
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.