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dc.contributor.author | Hauser, Andreas W. | - |
dc.contributor.author | Lara Castells, María Pilar de | - |
dc.date.accessioned | 2018-02-05T08:57:24Z | - |
dc.date.available | 2018-02-05T08:57:24Z | - |
dc.date.issued | 2016-11-28 | - |
dc.identifier | doi: 10.1039/c6cp06858h | - |
dc.identifier | issn: 1463-9076 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics 19: 1342-1351 (2017) | - |
dc.identifier.uri | http://hdl.handle.net/10261/160110 | - |
dc.description | 10 pags., 7 figs., 4 tabs. - Open Access funded by Creative Commons Atribution Licence 3.0 | - |
dc.description.abstract | A recent experimental study [Renzler et al., J. Chem. Phys., 2016, 145, 181101] on superfluid helium nanodroplets reported different reactivities for Cs atoms and Cs dimers with C fullerenes inside helium droplets. Alkali metal atoms and clusters are heliophobic, therefore typically residing on the droplet surface, while fullerenes are fully immersed into the droplet. In this theoretical study, which combines standard methods of computational chemistry with orbital-free helium density functional theory, we show that the experimental findings can be interpreted in the light of a quenched electron-transfer reaction between the fullerene and the alkali dopant, which is additionally hindered by a reaction barrier stemming from the necessary extrusion of helium upon approach of the two reactants. | - |
dc.description.sponsorship | This work has been supported by the COST Action CM1405 Molecules in Motion (MOLIM). MPdLC is greatly thankful to MINECO (Spain), under Grant No. MAT2016-75354-P, as well as to the CTI (CSIC) and CESGA supercomputing facilities for the resources provided. | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-75354-P | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.title | Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx-C60 reaction in superfluid helium nanodroplets | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c6cp06858h | - |
dc.relation.publisherversion | http://doi.org/10.1039/C6CP06858H | - |
dc.date.updated | 2018-02-05T08:57:24Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.rights.license | http://creativecommons.org/licenses/by/3.0/ | - |
dc.contributor.funder | European Cooperation in Science and Technology | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Consejo Superior de Investigaciones Científicas (España) | - |
dc.contributor.funder | Centro de Supercomputación de Galicia | - |
dc.contributor.funder | SCOAP | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003339 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000921 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.fulltext | With Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.openairetype | artículo | - |
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Spatial quenching.pdf | 2,41 MB | Adobe PDF | Visualizar/Abrir | |
Supplementary information.pdf | 355,88 kB | Adobe PDF | Visualizar/Abrir |
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