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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
发表期刊PHYSICAL REVIEW B
卷号92期号:12页码:125408
通讯作者吴自玉
文章类型Article
摘要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 degrees C are deduced by fitting them to the experimental spectrum.
学科领域Physics
DOI10.1103/PhysRevB.92.125408
收录类别SCI
WOS类目Physics, Condensed Matter
WOS记录号WOS:000360885500005
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228740
专题多学科研究中心
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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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