English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/177346
Share/Impact:
Statistics
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:

Title

Theoretical insights into unexpected molecular core level shifts: Chemical and surface effects

AuthorsSarasola, Ane; Abadia, Mikel; Rogero, Celia ; García-Lekue, Aran
Issue Date2017
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry Letters 8(23): 5718-5724 (2017)
AbstractA set of density-functional theory based tools is employed to elucidate the influence of chemical and surface-induced changes on the core level shifts of X-ray photoelectron spectroscopy experiments. The capabilities of our tools are demonstrated by analyzing the origin of an unpredicted component in the N 1s core level spectra of metal phthalocyanine molecules (in particular ZnPc) adsorbed on Cu(110). We address surface induced effects, such as splitting of the lowest unoccupied molecular orbital or local electrostatic effects, demonstrating that these cannot account for the huge core level shift measured experimentally. Our calculations also show that, when adsorbed at low temperatures, these molecules might capture hydrogen atoms from the surface, giving rise to hydrogenated molecular species and, consequently, to an extra component in the molecular core level spectra. Only upon annealing, and subsequent hydrogen release, would the molecules recover their nominal structural and electronic properties.
URIhttp://hdl.handle.net/10261/177346
Identifiersdoi: 10.1021/acs.jpclett.7b02583
e-issn: 1948-7185
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.