English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/148273
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

L2,3-edges absorption spectra of a 2D complex system: a theoretical modelling

AutorCarlotto, S.; Bartolomé, Juan; Bartolomé, Fernando; Casarin, M.
Fecha de publicación2016
EditorRoyal Society of Chemistry (Great Britain)
CitaciónPhysical Chemistry Chemical Physics 18(40): 28110-28116 (2016)
ResumenL-edges absorption spectra of FePc (I) and FePc(η-O) (II) on Ag(110) have been modelled using the DFT/ROCIS method. Despite disregarding the presence of the substrate, the agreement between experiment and theory is remarkable. Moreover, theoretical results confirm the fraction of II (70%) present on the surface, thus allowing a thorough assignment of each experimental spectral feature. Ground state (GS) theoretical outcomes pertaining to I and II provide an intimate understanding of the electron transfer pathway ruling the I-based catalytic oxygen reduction reaction. DFT/ROCIS outcomes indicate that the lower excitation energy (EE) side of the L intensity distributions mainly includes states having the GS number of unpaired electrons (two in I and six in II), whereas states with higher/lower spin multiplicity contribute to the L higher EE side. The occurrence of states involving metal to ligand charge transfer transitions implying low lying empty π∗ ligand-based orbitals on the L higher EE sides have been confirmed.
URIhttp://hdl.handle.net/10261/148273
DOI10.1039/c6cp04787d
Identificadoresdoi: 10.1039/c6cp04787d
issn: 1463-9076
e-issn: 1463-9084
Aparece en las colecciones: (ICMA) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.