X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

Anja Aarva*, Sami Sainio, Volker L. Deringer, Miguel A. Caro, Tomi Laurila

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

16 Sitaatiot (Scopus)
117 Lataukset (Pure)

Abstrakti

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.

AlkuperäiskieliEnglanti
Sivut18234–18246
Sivumäärä13
JulkaisuJournal of Physical Chemistry C
Vuosikerta125
Numero33
DOI - pysyväislinkit
TilaJulkaistu - 26 elok. 2021
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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