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dc.contributor.authorGarcía-Gil, Sandra-
dc.contributor.authorArnau, Andrés-
dc.contributor.authorGarcía-Lekue, Aran-
dc.identifierdoi: 10.1016/j.susc.2013.03.017-
dc.identifierissn: 0039-6028-
dc.identifier.citationSurface Science 613: 102-107 (2013)-
dc.description.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.-
dc.description.sponsorshipWe acknowledge funding support from the Basque Departamento de Educatión, UPV/EHU (Grant No. IT-756-13), the Spanish Ministerio de Ciencia e Innovación (Grant No. FIS2010-19609-C02-01) and the ETORTEK program funded by the Basque Departamento de Industria.-
dc.subjectFirst principles calculations-
dc.subjectCore level shift (CLS)-
dc.subjectHydrogen bond-
dc.subjectOrganic molecules-
dc.titleExploring large O 1s and N 1s core level shifts due to intermolecular hydrogen bond formation in organic molecules-
dc.description.versionPeer Reviewed-
dc.contributor.funderUniversidad del País Vasco-
dc.contributor.funderMinisterio de Ciencia e Innovación (España)-
dc.contributor.funderEusko Jaurlaritza-
dc.contributor.funderEusko Jaurlaritza-
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