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X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density
Xu, JQ; Kruger, P; Natoli, CR; Hayakawa, K; Wu, ZY; Hatada, K; Wu ZY(吴自玉)
2015
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
EISSN1550-235X
Volume92Issue:12Pages:125408
Corresponding Author吴自玉
SubtypeArticle
AbstractThe 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 degrees C are deduced by fitting them to the experimental spectrum.
Subject AreaPhysics
DOI10.1103/PhysRevB.92.125408
Indexed BySCI ; ADS
Language英语
WOS Research AreaMaterials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS SubjectMaterials Science ; Physics
WOS IDWOS:000360885500005
ADS Bibcode2015PhRvB..92l5408X
ADS URLhttps://ui.adsabs.harvard.edu/abs/2015PhRvB..92l5408X
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2015PhRvB..92l5408X/citations
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Cited Times:7 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/228740
Collection多学科研究中心
Recommended Citation
GB/T 7714
Xu, JQ,Kruger, P,Natoli, CR,et al. X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density[J]. PHYSICAL REVIEW B,2015,92(12):125408.
APA Xu, JQ.,Kruger, P.,Natoli, CR.,Hayakawa, K.,Wu, ZY.,...&吴自玉.(2015).X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density.PHYSICAL REVIEW B,92(12),125408.
MLA Xu, JQ,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 92.12(2015):125408.
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