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

Abstract

X-ray absorption near edge structure (XANES) of graphene, graphene oxide and diamond are 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 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.

Large-scalable graphene oxide films with resistive switching for non-volatile memory applications

“…The graphene oxide C1s absorption spectrum (Fig. 3) differs from the spectrum of the pristine graphene, which agrees with the data reported in other publications [36][37][38][39][40][41][42]. Several new spectral features appeared in the GO spectrum.…”

ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes

“…The resulting spectra and calculated spectra of some other systems, e.g., graphene edge and graphene oxide, can be found in Ref. [18]. A good agreement with experiments is achieved all the time.…”

“…It is clear that the SCF result agrees better with the experimental data [19] than the non-SCF result. In our previous work [18], we have found SCF potential to be important for Carbon and Oxygen K-edges of X-ray absorption spectra of graphene and graphene oxide. Therefore, ES2MS package can be quite useful for obtaining SCF potentials to calculate Green's functions in MS calculation, which are essential to compute various spectroscopies, especially for light elements.…”

High-throughput computational X-ray absorption spectroscopy

“…For C and B 2 O 3 , the FEFF-computed spectra are not in good agreement with experimental spectra. Possible solutions include the adoption of other higher-level real-space full-potential multiple scattering theory or first principles approaches 26 , which are not ideal for high-throughput implementation due to their high computational cost. Figure 4 depicts some sample comparisons between the computed and the experimental K-edge XANES spectra.…”