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C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theory

  • 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
ISSN:1463-9076 (print)
ISSN:1463-9084 (online)
Pubmed Id:http://www.ncbi.nlm.nih.gov/pubmed?term=24901898
Parent Title (English):Physical chemistry, chemical physics : a journal of European Chemical Societies
Publisher:Royal Society of Chemistry
Place of publication:Cambridge
Document Type:Article
Year of first Publication:2014
Year of Completion:2014
Release Date:2017/03/27
First Page:14083
Last Page:14095
Funder:BAM Presidium [Ideen_2012_59]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert