%0 Journal Article %T X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density %+ National Synchrotron Radiation Laboratory (NSRL) %+ Graduate School of Advanced Integration Science %+ Laboratori Nazionali di Frascati (LNF) %+ Beijing Synchrotron Radiation Facility %+ Università degli Studi di Camerino = University of Camerino (UNICAM) %+ Institut de Physique de Rennes (IPR) %A Junqing, Xu %A Krüger, Peter %A Natoli, Calogero R. %A Hayakawa, Kuniko %A Ziyu, Wu %A Hatada, Keisuke %Z We would like to thank T. Konishi and W. Huang for illuminating discussions. Computational resources of the USTC supercomputing center are gratefully acknowledged. Parts of this work were funded by the European FP7 MSNano network under Grant Agreement No. PIRSES-GA-2012-317554, by COST Action MP1306 EUSpec, and by JSPS KAKENHI Grant No. 25887008. K. Hatada gratefully acknowledges the support from Marie Curie Intra-European Fellowship MS-BEEM (No. PIEF-GA-2013-625388). %< avec comité de lecture %@ 1098-0121 %J Physical Review B: Condensed Matter and Materials Physics (1998-2015) %I American Physical Society %V 92 %N 12 %P 125408 %8 2015 %D 2015 %R 10.1103/PhysRevB.92.125408 %Z Physics [physics]Journal articles %X 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 %G English %2 https://univ-rennes.hal.science/hal-01225628/document %2 https://univ-rennes.hal.science/hal-01225628/file/manuscript_Xu_20150610.pdf %L hal-01225628 %U https://univ-rennes.hal.science/hal-01225628 %~ UNIV-RENNES1 %~ CNRS %~ OSUR %~ IPR %~ IPR-MN %~ ZZ-IPR-MN %~ STATS-UR1 %~ UR1-SPM %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ TEST-UNIV-RENNES %~ TEST-UR-CSS %~ UNIV-RENNES %~ UR1-MMS