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Interactions of nitric oxide molecules with pure and oxidized silver clusters /AgnO± (n=11–13): A computational study

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dc.contributor.authorFernández Sánchez, Eva María
dc.date.accessioned2025-09-23T10:56:56Z
dc.date.available2025-09-23T10:56:56Z
dc.date.issued2022-08-18
dc.descriptionThe registered version of this article, first published in The Journal of Chemical Physics 157, 074310 (2022), is available online at the publisher's website: https://doi.org/10.1063/5.0094996
dc.descriptionLa versión registrada de este artículo, publicado por primera vez en The Journal of Chemical Physics 157, 074310 (2022), está disponible en línea en el sitio web del editor: https://doi.org/10.1063/5.0094996
dc.description.abstractIn this work, we have studied, within density functional theory, the interaction of NO with pure and oxidized silver clusters, both anionic and cationic, composed from 11 to 13 Ag atoms. In that size interval, shell closing effects are not expected, and structural and electronic odd–even effects will determine the strength of interaction. First, we obtained that species Ag±n and AgnO± with odd number of electrons (n = 12) adsorb NO with higher energy than their neighbors (n = 11 and 13). This result is in agreement with the facts observed in recent mass spectroscopy measurements, which were performed, however, at finite temperature. The adsorption energy is about twice for oxidized clusters compared to pure ones and higher for anions than for cations. Second, the adsorption of another NO molecule on AgnNO± forms Agn(NO)±2 , with the dimer (NO)2 in cis configuration, and binding the two N atoms with two neighbor Ag atoms. The n = 12 species show the higher adsorption energy again. Third, in the absence of reaction barriers, all complexes Agn(NO)±2 dissociate spontaneously into AgnO± and N2O, except the n = 12 anion. The maximum high barrier along the dissociation path of Ag13(NO)−2 is about 0.7 eV. Further analysis of projected density of states for Ag11−13(NO)±x (x = 0, 1, 2) molecules shows that bonding between NO and Ag clusters mainly occurs in the energy range between −3.0 and 3.0 eV. The overlap between 4d of Ag and 2p of N and O is larger for Ag12(NO)±2 than for neighbor sizes. For n = 12, the d bands are close to the (NO)2 2π orbital, leading to extra back-donation charge from the 4d of Ag to the closer 2π orbital of (NO)2.en
dc.description.provenanceMade available in DSpace on 2025-09-23T10:56:56Z (GMT). No. of bitstreams: 1 Fernandez_Sanchez_Eva_Maria_NOAdsorptionAgnCl.pdf: 7428238 bytes, checksum: 0356e296c99cbbaca4bb9718f224cd39 (MD5) Previous issue date: 2022-08-18en
dc.description.versionversión publicada
dc.identifier.citationFernández, E. M., & Balbás, L. C. (2022). Interactions of nitric oxide molecules with pure and oxidized silver clusters Agn±/AgnO± (n=11-13): A computational study. The Journal of chemical physics, 157(7), 74310. https://doi.org/10.1063/5.0094996
dc.identifier.doihttps://doi.org/10.1063/5.0094996
dc.identifier.issn0021-9606 | eISSN 1089-7690
dc.identifier.urihttps://hdl.handle.net/20.500.14468/30112
dc.journal.titleThe Journal of Chemical Physics
dc.journal.volume157
dc.language.isoen
dc.publisherAmerican Institute of Physics
dc.relation.centerFacultad de Ciencias
dc.relation.departmentFísica Fundamental
dc.relation.projectidinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-105182GB-I00/ES/SISTEMAS COMPLEJOS CUANTICOS: FUNDAMENTOS Y APLICACIONES
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject23 Química
dc.titleInteractions of nitric oxide molecules with pure and oxidized silver clusters /AgnO± (n=11–13): A computational studyen
dc.typeartículoes
dc.typejournal articleen
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relation.isAuthorOfPublication.latestForDiscoveryd7ec916b-fc29-4caa-b290-0090cb0b0382
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