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Adsorption of multiple NO molecules on Au10− and Au9Zn− planar clusters. A comparative DFT study

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dc.contributor.authorFernández Sánchez, Eva María
dc.contributor.authorBalbás, Luis C.
dc.date.accessioned2025-09-23T10:33:55Z
dc.date.available2025-09-23T10:33:55Z
dc.date.issued2023-06-01
dc.descriptionThis is the accepted manuscript of the article. The registered version was first published in Physical Chemistry Chemical Physics 25, 17176-17185, is available online at the publisher's website: https://doi.org/10.1039/D3CP01710A
dc.descriptionEste es el manuscrito aceptado del artículo. La versión registrada fue publicada por primera vez en Physical Chemistry Chemical Physics 25, 17176-17185, está disponible en línea en el sitio web del editor: https://doi.org/10.1039/D3CP01710A
dc.description.abstractThe doping of atomic clusters with transition-metal atoms modifies to a lesser or greater extent the catalytic properties of the pure forms. Here we study by means of density functional theory (DFT) the adsorption of up to six NO molecules on Au10− and Au9Zn− clusters, both with well-tested D3h planar geometry, to learn how precise modifications of the atomic and electronic environment, namely one atom and a valence electron, affect the bonding of multiple NO molecules to anionic gold clusters. First, we confirm that these clusters have D3h symmetry as determined by L. S. Wang and coworkers using photoelectron spectroscopy experiments [Kulichenko et al., J. Phys. Chem. A, 2021, 125, 4606]. Second, we verify that Au10(NO)n− with n ≤ 6 does not form adsorbed (NO)2 dimers, as realized by the experiments of Ma and coworkers [Ma et al., Phys. Chem. Chem. Phys., 2020, 22, 25227] using a mini flow-tube reactor at 150 K. Third, we discover that the ground state of the doped Au9Zn(NO)6− compound forms a (NO)2cis-dimer bridging two non-corner Au atoms of the Au9Zn(NO)4− compound. The discussion of adsorption energies, spin multiplicities, bond lengths, charge trends, vibrational strength frequencies of adsorbed NO's, and projected density of states (PDOS), brings additional testable differences between Au10(NO)n− and Au9Zn(NO)n− compounds (n ≤ 6).en
dc.description.provenanceMade available in DSpace on 2025-09-23T10:33:55Z (GMT). No. of bitstreams: 1 Fernandez_Sanchez_Eva_Maria_MultipleNOadsorpt.pdf: 3368526 bytes, checksum: 5e9895ec0bec66d955f5e6cf3678f141 (MD5) Previous issue date: 2023-06-01en
dc.description.versionversión final
dc.identifier.citationFernández, E. M., & Balbás, L. C. (2023). Adsorption of multiple NO molecules on Au10− and Au9Zn− planar clusters. A comparative DFT study. Physical Chemistry Chemical Physics, 25, 17176-17185. https://doi.org/10.1039/D3CP01710A
dc.identifier.doihttps://doi.org/10.1039/D3CP01710A
dc.identifier.issn1463-9076 | eISSN 1463-9084
dc.identifier.urihttps://hdl.handle.net/20.500.14468/30111
dc.journal.issue25
dc.journal.titlePhysical Chemistry Chemical Physics
dc.language.isoen
dc.page.final17185
dc.page.initial17176
dc.publisherRoyal Society of Chemistry
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.titleAdsorption of multiple NO molecules on Au10− and Au9Zn− planar clusters. A comparative DFT studyen
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dc.typejournal articleen
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relation.isAuthorOfPublication.latestForDiscoveryd7ec916b-fc29-4caa-b290-0090cb0b0382
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