Computational Exploration of Xe Dimers Inside Fullerene Cages
A systematic analysis for the determination of the optimum fullerene cage for encapsulation of xenon dimers was carried out using density functional theory and activation strain analysis. Our calculations indicate that tubular-like fullerenes are better candidates for the encapsulation of xenon atom...
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/27218 |
| Acceso en línea: | http://hdl.handle.net/10256/27218 |
| Access Level: | acceso abierto |
| Palabra clave: | Materials nanoestructurats Nanostructured materials Carboni Carbon Oligòmers Oligomers |
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Computational Exploration of Xe Dimers Inside Fullerene CagesSantha Bhaskaran, AthulOsuna Oliveras, SílviaSwart, MarcelMaterials nanoestructuratsNanostructured materialsCarboniCarbonOligòmersOligomersA systematic analysis for the determination of the optimum fullerene cage for encapsulation of xenon dimers was carried out using density functional theory and activation strain analysis. Our calculations indicate that tubular-like fullerenes are better candidates for the encapsulation of xenon atoms. However, the tubular-like structure should have at least a diameter that is proportional to the van der Waals radius of encapsulated atoms. Our calculations indicate that the smallest fullerene that can stabilize the encapsulation of the xenon dimers in an energetically favorable dimeric state is Xe2@C120 ([10,0] C120-D5h(10766)). When going to higher order fullerenes, the dispersion interaction will dominate over all other interactions. However, the additional space provided by the tubular-like fullerene leads to elongation of the distance between the encapsulated xenon atoms, thus hampering the formation of a xenon–xenon chemical bondWe thank the EU (ERC-2022-CoG-101088032, ERC-2022-POC-101112805, and ERC-2023-POC-101158166 to S.O.), AEI/MCIU (PID2020-114548GB-I00 and PID2023-152415NB-I00 to M.S. and PID2021-129034NB-100 to S.O.), GenCat (grant 2021SGR00487 to S.O.), Univ. Girona (IFUdG 68 2022 fellowship to A.S.B.), and a developer’s license to M.S. by SCM for the financial supportOpen Access funding provided thanks to the CRUE-CSIC agreement with American Chemical Society (ACS)American Chemical Society (ACS)European Commission2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/27218http://hdl.handle.net/10256/27218The Journal of Physical Chemistry A, 2025, vol. 129, núm. 33, p. 7609-7616Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.5c02438info:eu-repo/semantics/altIdentifier/issn/1089-5639info:eu-repo/semantics/altIdentifier/eissn/1520-5215info:eu-repo/grantAgreement/EC/HE/101088032Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:recercat.cat:10256/272182026-05-29T05:05:01Z |
| dc.title.none.fl_str_mv |
Computational Exploration of Xe Dimers Inside Fullerene Cages |
| title |
Computational Exploration of Xe Dimers Inside Fullerene Cages |
| spellingShingle |
Computational Exploration of Xe Dimers Inside Fullerene Cages Santha Bhaskaran, Athul Materials nanoestructurats Nanostructured materials Carboni Carbon Oligòmers Oligomers |
| title_short |
Computational Exploration of Xe Dimers Inside Fullerene Cages |
| title_full |
Computational Exploration of Xe Dimers Inside Fullerene Cages |
| title_fullStr |
Computational Exploration of Xe Dimers Inside Fullerene Cages |
| title_full_unstemmed |
Computational Exploration of Xe Dimers Inside Fullerene Cages |
| title_sort |
Computational Exploration of Xe Dimers Inside Fullerene Cages |
| dc.creator.none.fl_str_mv |
Santha Bhaskaran, Athul Osuna Oliveras, Sílvia Swart, Marcel |
| author |
Santha Bhaskaran, Athul |
| author_facet |
Santha Bhaskaran, Athul Osuna Oliveras, Sílvia Swart, Marcel |
| author_role |
author |
| author2 |
Osuna Oliveras, Sílvia Swart, Marcel |
| author2_role |
author author |
| dc.contributor.none.fl_str_mv |
European Commission |
| dc.subject.none.fl_str_mv |
Materials nanoestructurats Nanostructured materials Carboni Carbon Oligòmers Oligomers |
| topic |
Materials nanoestructurats Nanostructured materials Carboni Carbon Oligòmers Oligomers |
| description |
A systematic analysis for the determination of the optimum fullerene cage for encapsulation of xenon dimers was carried out using density functional theory and activation strain analysis. Our calculations indicate that tubular-like fullerenes are better candidates for the encapsulation of xenon atoms. However, the tubular-like structure should have at least a diameter that is proportional to the van der Waals radius of encapsulated atoms. Our calculations indicate that the smallest fullerene that can stabilize the encapsulation of the xenon dimers in an energetically favorable dimeric state is Xe2@C120 ([10,0] C120-D5h(10766)). When going to higher order fullerenes, the dispersion interaction will dominate over all other interactions. However, the additional space provided by the tubular-like fullerene leads to elongation of the distance between the encapsulated xenon atoms, thus hampering the formation of a xenon–xenon chemical bond |
| publishDate |
2025 |
| dc.date.none.fl_str_mv |
2025 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed |
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article |
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publishedVersion |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/10256/27218 http://hdl.handle.net/10256/27218 |
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http://hdl.handle.net/10256/27218 |
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Inglés |
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Inglés |
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info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpca.5c02438 info:eu-repo/semantics/altIdentifier/issn/1089-5639 info:eu-repo/semantics/altIdentifier/eissn/1520-5215 info:eu-repo/grantAgreement/EC/HE/101088032 |
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Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess |
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Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ |
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openAccess |
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application/pdf |
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American Chemical Society (ACS) |
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American Chemical Society (ACS) |
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The Journal of Physical Chemistry A, 2025, vol. 129, núm. 33, p. 7609-7616 Articles publicats (D-Q) reponame:Recercat. Dipósit de la Recerca de Catalunya instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
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Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
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Recercat. Dipósit de la Recerca de Catalunya |
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Recercat. Dipósit de la Recerca de Catalunya |
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