University of Oulu

J. Phys. Chem. C 2021, 125, 33, 18234–18246

X-ray spectroscopy fingerprints of pristine and functionalized graphene

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Author: Aarva, Anja1; Sainio, Sami2,3; Deringer, Volker L.4;
Organizations: 1Department of Electrical Engineering and Automation, School of Electrical Engineering, Aalto University, 02150 Espoo, Finland
2Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States
3Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, 90570 Oulu, Finland
4Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford OX1 3QR, U.K.
5Department of Chemistry and Materials Science, Aalto University, 02150 Espoo, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 4.8 MB)
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Language: English
Published: American Chemical Society, 2021
Publish Date: 2021-11-04


In this work, we demonstrate how to identify and characterize the atomic structure of pristine and functionalized graphene materials from a combination of computational simulation of X-ray spectra, on the one hand, and computer-aided interpretation of experimental spectra, on the other. Despite the enormous scientific and industrial interest, the precise structure of these 2D materials remains under debate. As we show in this study, a wide range of model structures from pristine to heavily oxidized graphene can be studied and understood with the same approach. We move systematically from pristine to highly oxidized and defective computational models, and we compare the simulation results with experimental data. Comparison with experiments is valuable also the other way around; this method allows us to verify that the simulated models are close to the real samples, which in turn makes simulated structures amenable to several computational experiments. Our results provide ab initio semiquantitative information and a new platform for extended insight into the structure and chemical composition of graphene-based materials.

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Series: The journal of physical chemistry. C
ISSN: 1932-7447
ISSN-E: 1932-7455
ISSN-L: 1932-7447
Volume: 125
Issue: 33
Pages: 18234 - 18246
DOI: 10.1021/acs.jpcc.1c03238
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
216 Materials engineering
213 Electronic, automation and communications engineering, electronics
Funding: T.L. acknowledges support from the European Union’s Horizon 2020 research and innovation programme H2020- FETPROACT-2018-01 under Grant Agreement No 824070. M.A.C. acknowledges personal funding from the Academy of Finland under projects no. 310574 and 330488. V.L.D. acknowledges a Leverhulme Early Career Fellowship. S.S. acknowledges funding from the Walter Ahlström Foundation. The computational resources provided for this project by the CSC−IT Center for Science are gratefully acknowledged. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-76SF00515. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No 841621.
EU Grant Number: (841621) TACOMA - Towards Application specific tailoring of CarbOn nanoMAterials
Copyright information: © 2021 The Authors. Published by American Chemical Society. Published under the CC-BY license.