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Core level binding energies of functionalized and defective graphene

hal.structure.identifierDepartment of Applied Physics [Aalto]
hal.structure.identifierFaculty of Physics [Vienna]
dc.contributor.authorSUSI, Toma
hal.structure.identifierDepartment of Applied Physics [Aalto]
dc.contributor.authorKAUKONEN, Markus
hal.structure.identifierDepartment of Applied Physics [Aalto]
dc.contributor.authorHAVU, Paula
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorLJUNGBERG, Mathias P.
hal.structure.identifierFaculty of Physics [Vienna]
dc.contributor.authorAYALA, Paola
hal.structure.identifierDepartment of Applied Physics [Aalto]
dc.contributor.authorKAUPPINEN, Esko I.
dc.date.created2013-10-15
dc.date.issued2014-02-03
dc.identifier.issn2190-4286
dc.description.abstractEnX-ray photoelectron spectroscopy (XPS) is a widely used tool for studying the chemical composition of materials and it is a standard technique in surface science and technology. XPS is particularly useful for characterizing nanostructures such as carbon nanomaterials due to their reduced dimensionality. In order to assign the measured binding energies to specific bonding environments, reference energy values need to be known. Experimental measurements of the core level signals of the elements present in novel materials such as graphene have often been compared to values measured for molecules, or calculated for finite clusters. Here we have calculated core level binding energies for variously functionalized or defected graphene by delta Kohn-Sham total energy differences in the real-space grid-based projector-augmented wave density functional theory code (GPAW). To accurately model extended systems, we applied periodic boundary conditions in large unit cells to avoid computational artifacts. In select cases, we compared the results to all-electron calculations using an ab initio molecular simulations (FHI-aims) code. We calculated the carbon and oxygen 1s core level binding energies for oxygen and hydrogen functionalities such as graphane-like hydrogenation, and epoxide, hydroxide and carboxylic functional groups. In all cases, we considered binding energy contributions arising from carbon atoms up to the third nearest neighbor from the functional group, and plotted C 1s line shapes by using experimentally realistic broadenings. Furthermore, we simulated the simplest atomic defects, namely single and double vacancies and the Stone-Thrower-Wales defect. Finally, we studied modifications of a reactive single vacancy with O and H functionalities, and compared the calculated values to data found in the literature.
dc.language.isoen
dc.publisherKarlsruhe Institute of Technology.
dc.subject.encore level
dc.subject.endefects
dc.subject.endensity functional theory
dc.subject.engraphene
dc.subject.enX-ray photoelectron spectroscopy
dc.title.enCore level binding energies of functionalized and defective graphene
dc.typeArticle de revue
dc.identifier.doi10.3762/bjnano.5.12
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
bordeaux.journalBeilstein Journal of Nanotechnology
bordeaux.page121-132
bordeaux.volume5
bordeaux.peerReviewedoui
hal.identifierhal-00968872
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00968872v1
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