English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/102563
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 | DATACITE
Exportar a otros formatos:


Exploring large O 1s and N 1s core level shifts due to intermolecular hydrogen bond formation in organic molecules

AuthorsGarcía-Gil, Sandra ; Arnau, Andrés ; García-Lekue, Aran
KeywordsFirst principles calculations
Core level shift (CLS)
Hydrogen bond
Organic molecules
Issue Date2013
CitationSurface Science 613: 102-107 (2013)
AbstractCore level shifts (CLSs) induced by intermolecular hydrogen bond (H-bond) formation are studied with a recent implementation based on density functional theory using pseudopotentials and localized atomic orbitals, as applied to the SIESTA code. By calculating different CLSs for a set of representative simple systems containing O and/or N atoms as proton donors and/or acceptors, we are able to determine the role of the core hole screening, from the difference of CLS values calculated in the final and initial state approximations. Our calculations show that CLSs are dominated by electrostatic effects, and that the final magnitude of the CLSs, which are positive (higher binding energy) for the proton acceptor and negative for the proton donor, can be larger than 1 eV for strong H-bonds. We also find that core hole screening contribution to final CLS absolute values is always negative, thus being responsible for the difference in the magnitude of the CLS of the proton donor and proton acceptor. © 2013 Elsevier B.V.
Identifiersdoi: 10.1016/j.susc.2013.03.017
issn: 0039-6028
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
Show full item record
Review this work

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