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C K-edge NEXAFS spectra of graphene with physical and chemical defects

  • Recently, C K-edge Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra of graphite (HOPG) surfaces have been measured for the pristine material, and for HOPG treated with either bromine or krypton plasmas (Lippitz et al., Surf. Sci., 2013, 611, L1). Changes of the NEXAFS spectra characteristic for physical (krypton) and/or chemical/physical modifications of the surface (bromine) upon plasma treatment were observed. Their molecular origin, however, remained elusive. In this work we study by density functional theory, the effects of selected point and line defects as well as chemical modifications on NEXAFS carbon K-edge spectra of single graphene layers. For Br-treated surfaces, also Br 3d X-ray Photoelectron Spectra (XPS) are simulated by a cluster approach, to identify possible chemical modifications. We observe that some of the defects related to plasma treatment lead to characteristic changes of NEXAFS spectra, similar to those in experiment. Theory provides possible microscopic origins for these changes.

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Author:Christopher EhlertORCiDGND, Wolfgang E. S. Unger, Peter SaalfrankORCiDGND
Subtitle (English):a study based on density functional theory
Series (Serial Number):Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (paper 173)
Document Type:Postprint
Date of first Publication:2014/05/23
Year of Completion:2014
Publishing Institution:Universität Potsdam
Release Date:2015/03/25
Tag:absorbtion fine-structure; graphite
First Page:14083
Last Page:14095
Source:Physical Chemistry, Chemical Physics (2014) 16, S. 14083-14095 - DOI: 10.1039/c4cp01106f
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer Review:Referiert
Publication Way:Open Access
Licence (English):License LogoCreative Commons - Attribution 3.0 unported
Notes extern:Bibliographieeintrag der Originalveröffentlichung/Quelle