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dc.contributor.author | Borghetti, Patrizia | - |
dc.contributor.author | Sarasola, Ane | - |
dc.contributor.author | Merino-Díez, Nestor | - |
dc.contributor.author | Vasseur, Guillaume | - |
dc.contributor.author | Floreano, Luca | - |
dc.contributor.author | Lobo-Checa, Jorge | - |
dc.contributor.author | Arnau, Andrés | - |
dc.contributor.author | Oteyza, Dimas G. de | - |
dc.contributor.author | Ortega, J. Enrique | - |
dc.date.accessioned | 2019-03-06T08:12:42Z | - |
dc.date.available | 2019-03-06T08:12:42Z | - |
dc.date.issued | 2017 | - |
dc.identifier | doi: 10.1021/acs.jpcc.7b11134 | - |
dc.identifier | e-issn: 1932-7455 | - |
dc.identifier | issn: 1932-7447 | - |
dc.identifier.citation | Journal of Physical Chemistry C 121(51): 28412-28419 (2017) | - |
dc.identifier.uri | http://hdl.handle.net/10261/177321 | - |
dc.description.abstract | Near edge X-ray absorption, valence and core-level photoemission, and density functional theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (FTCNQ) deposited on Ag(111) and BiAg/Ag(111). The high electron affinity of FTCNQ triggers a large static charge transfer from the substrate, and, more interestingly, hybridization with the substrate leads to a radical change of symmetry, shape, and energy of frontier molecular orbitals. The lowest unoccupied molecular orbital (LUMO) shifts below the Fermi energy, becoming the new highest occupied molecular orbital (n-HOMO), whereas the n-LUMO is defined by a hybrid band with mixed π∗ and σ∗ symmetries, localized at quinone rings and cyano groups, respectively. The presence of Bi influences the way the molecule contacts the substrate with the cyano group. The molecule/surface distance is closer and the bond more extended over substrate atoms in FTCNQ/Ag(111), whereas in FTCNQ/BiAg/Ag(111) the distance is larger and the contact more localized on top of Bi. This does not significantly alter molecular levels, but it causes the respective absence or presence of optical excitations in FTCNQ core-level spectra. | - |
dc.description.sponsorship | We acknowledge financial support from the Spanish Ministry of Economy (Grants MAT2013-46593-C6-4-P, MAT2016-78293-C6-6-R, and FIS2016-75862-P) and Basque Government (Grants IT-621-13 and IT-756-13). P.B. acknowledges financial support from the EU-Horizon 2020 Research and Innovation Programme through the Marie Sklodowska-Curie grant agreement No 658056. | - |
dc.publisher | American Chemical Society | - |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/658056 | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2013-46593-C6-4-P | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-78293-C6-6-R | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-75862-P | - |
dc.relation.isversionof | Preprint | - |
dc.rights | openAccess | - |
dc.title | Symmetry, shape, and energy variations in frontier molecular orbitals at organic/metal interfaces: The case of F4TCNQ | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/acs.jpcc.7b11134 | - |
dc.relation.publisherversion | https://doi.org/10.1021/acs.jpcc.7b11134 | - |
dc.date.updated | 2019-03-06T08:12:43Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | European Commission | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Eusko Jaurlaritza | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003086 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
Aparece en las colecciones: | (ICMA) Artículos (CFM) Artículos |
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