Mostrar el registro sencillo del ítem
Artículo
The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
dc.creator | Montenegro-Pohlhammer, Nicolás | es |
dc.creator | Sánchez de Armas, María Rocío | es |
dc.creator | Jiménez Calzado, Carmen | es |
dc.date.accessioned | 2024-01-18T09:24:23Z | |
dc.date.available | 2024-01-18T09:24:23Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | Montenegro-Pohlhammer, N., Sánchez de Armas, M.R. y Jiménez Calzado, C. (2021). The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level. Chemistry A European Journal, 27 (2), 712-727. https://doi.org/10.1002/chem.202003520. | |
dc.identifier.issn | 0947-6539 | es |
dc.identifier.uri | https://hdl.handle.net/11441/153556 | |
dc.description.abstract | The interaction at molecular level of the spin-crossover FeII((3,5-(CH3)2Pz)3BH)2 complex with the Au(111) surface is analyzed by means of rPBE periodic calculations. Our results show that the adsorption on the metallic surface enhances the transition energy, increasing the relative stability of the low spin (LS) state. The interaction indeed is spin-dependent, stronger for the low spin than the high spin (HS) state. The different strength of the Fe ligand field at low and high temperature manifests on the nature, spatial extension and relative energy of the states close to the Fermi level, with a larger metal-ligand hybridization in the LS state. This feature is of relevance for the differential adsorption of the LS and HS molecules, the spin-dependent conductance, and for the differences found in the corresponding STM images, correctly reproduced from the density of states provided by the rPBE calculations. It is expected that this spin dependence will be a general feature of the SCO molecule-substrate interaction, since it is rooted in the different ligand field of Fe site at low and high temperatures, a common hallmark of the Fe(II) SCO complexes. Finally, the states involved in the LIESST phenomenon has been identify through NEVPT2 calculations on a model reaction path. A tentative pathway for the photoinduced LS--> HS transition is proposed, that does not involve the intermediate triplet states, and nicely reproduces both the blue laser wavelength required for the activation, and the wavelength of the reverse HS -> LS transition. | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación | es |
dc.description.sponsorship | FEDER funds | es |
dc.description.sponsorship | V Plan Propio de Investigacion Universidad de Sevilla | es |
dc.description.sponsorship | ANID, Postdoctorado en el extranjero Becas Chile, folio 74200024 | es |
dc.format | application/pdf | es |
dc.format.extent | 16 p. | es |
dc.language.iso | eng | es |
dc.publisher | Wiley | es |
dc.relation.ispartof | Chemistry A European Journal, 27 (2), 712-727. | |
dc.title | The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | PGC2018-101689-B-I00 | es |
dc.relation.publisherversion | https://dx.doi.org/10.1002/chem.202003520 | es |
dc.identifier.doi | 10.1002/chem.202003520 | es |
dc.journaltitle | Chemistry A European Journal | es |
dc.publication.volumen | 27 | es |
dc.publication.issue | 2 | es |
dc.publication.initialPage | 712 | es |
dc.publication.endPage | 727 | es |
dc.contributor.funder | Agencia Estatal de Investigación. España | es |
dc.contributor.funder | Ministerio de Ciencia e Innovación (MICIN). España | es |
dc.contributor.funder | European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER) | es |
Ficheros | Tamaño | Formato | Ver | Descripción |
---|---|---|---|---|
chem.202003520.justaccepted.pdf | 2.194Mb | ![]() | Ver/ | Versión aceptada |
Este registro aparece en las siguientes colecciones
Este documento está protegido por los derechos de propiedad intelectual e industrial. Sin perjuicio de las exenciones legales existentes, queda prohibida su reproducción, distribución, comunicación pública o transformación sin la autorización del titular de los derechos, a menos que se indique lo contrario.