TY - JOUR
T1 - X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density
AU - Xu, Junqing
AU - Krüger, Peter
AU - Natoli, Calogero R.
AU - Hayakawa, Kuniko
AU - Wu, Ziyu
AU - Hatada, Keisuke
N1 - Publisher Copyright:
© 2015 American Physical Society.
PY - 2015/9/9
Y1 - 2015/9/9
N2 - 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 800C are deduced by fitting them to the experimental spectrum.
AB - 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 800C are deduced by fitting them to the experimental spectrum.
UR - http://www.scopus.com/inward/record.url?scp=84942431516&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.92.125408
DO - 10.1103/PhysRevB.92.125408
M3 - 学術論文
AN - SCOPUS:84942431516
SN - 1098-0121
VL - 92
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 12
M1 - 125408
ER -