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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 possibleRecently, 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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| Autor*innen: | Christopher Ehlert, Wolfgang UngerORCiD, P. Saalfrank |
|---|---|
| Dokumenttyp: | Zeitschriftenartikel |
| Veröffentlichungsform: | Verlagsliteratur |
| Sprache: | Englisch |
| Titel des übergeordneten Werkes (Englisch): | Physical chemistry, chemical physics |
| Jahr der Erstveröffentlichung: | 2014 |
| Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
| Verlag: | The Royal Soc. of Chemistry |
| Verlagsort: | Cambridge |
| Jahrgang/Band: | 16 |
| Ausgabe/Heft: | 27 |
| Erste Seite: | 14083 |
| Letzte Seite: | 14095 |
| DDC-Klassifikation: | Naturwissenschaften und Mathematik / Chemie / Analytische Chemie |
| Freie Schlagwörter: | Density functional theory; Graphene; NEXAFS; Spectrum simulation |
| DOI: | 10.1039/c4cp01106f |
| URN: | urn:nbn:de:kobv:b43-309658 |
| ISSN: | 1463-9076 |
| ISSN: | 1463-9084 |
| Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
| Lizenz (Deutsch): |  Creative Commons - Namensnennung |
| Datum der Freischaltung: | 20.02.2016 |
| Referierte Publikation: | Ja |
| Datum der Eintragung als referierte Publikation: | 03.07.2014 |
| Schriftenreihen ohne Nummerierung: | Wissenschaftliche Artikel der BAM |
