Skip to Main content Skip to Navigation
Journal articles

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Abstract : The x-ray absorption near-edge structure of graphene, graphene oxide, and diamond is studied by the recently developed real-space full potential multiple scattering (FPMS) theory with space-filling cells. It is shown how accurate potentials for FPMS can be generated from self-consistent charge densities obtained with other schemes, especially the projector augmented wave method. Compared to standard multiple scattering calculations in the muffin-tin approximation, FPMS gives much better agreement with experiment. The effects of various structural modifications on the graphene spectra are well reproduced. (1) Stacking of graphene layers increases the peak intensity in the higher energy region. (2) The spectrum of the C atom located at the edge of a graphene sheet shows a prominent pre-edge structure. (3) Adsorption of oxygen gives rise to the so-called interlayer-state peak. Moreover, O K-edge spectra of graphene oxide are calculated for three types of bonding, C-OH, C-O-C, and C-O, and the proportions of these bondings at 800∘C are deduced by fitting them to the experimental spectrum
Document type :
Journal articles
Complete list of metadatas

Cited literature [35 references]  Display  Hide  Download

https://hal-univ-rennes1.archives-ouvertes.fr/hal-01225628
Contributor : Laurent Jonchère <>
Submitted on : Tuesday, December 15, 2015 - 3:20:44 PM
Last modification on : Tuesday, October 13, 2020 - 5:22:02 PM
Long-term archiving on: : Saturday, April 29, 2017 - 9:07:11 AM

File

manuscript_Xu_20150610.pdf
Files produced by the author(s)

Identifiers

Citation

Xu Junqing, Peter Krüger, Calogero R. Natoli, Kuniko Hayakawa, Wu Ziyu, et al.. X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density. Physical Review B: Condensed Matter and Materials Physics, American Physical Society, 2015, 92 (12), pp.125408. ⟨10.1103/PhysRevB.92.125408⟩. ⟨hal-01225628⟩

Share

Metrics

Record views

313

Files downloads

386