Spectral change of simulated X-ray photoelectron spectroscopy from graphene to fullerene

@article{Kim2015SpectralCO,
  title={Spectral change of simulated X-ray photoelectron spectroscopy from graphene to fullerene},
  author={Jungpil Kim and Yasuhiro Yamada and Miki Kawai and Takehiro Tanabe and Satoshi Sato},
  journal={Journal of Materials Science},
  year={2015},
  volume={50},
  pages={6739-6747}
}
C1s X-ray photoelectron spectroscopy (XPS) spectra of graphene with two to eight pentagons and fullerene pentagons were simulated using density functional theory calculation. Peak shifts and full width at half maximum (FWHM) of calculated C1s spectra were compared with those of actual C1s spectra. Introduction of up to four isolated pentagons had no influence on shifts of the calculated peak maxima of graphene (284.0 eV), whereas the introduction of six or more pentagons shifted the calculated… 
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References

SHOWING 1-10 OF 33 REFERENCES
Analysis of heat-treated graphite oxide by X-ray photoelectron spectroscopy
X-ray photoelectron spectroscopy (XPS) is among the most powerful methods to determine the surface chemical properties of carbon materials. Because heat-treated graphite oxide includes various
Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials
Theoretical models and ab initio Hartree−Fock wave functions are used to investigate the N 1s core level binding energies of N-containing calcined carbonaceous materials. Comparison of calculated and
X-Ray Photoelectron Spectral Analysis for Carbon Allotropes
We performed DFT calculations using Amsterdam density functional (ADF) program to simulate X-ray photoelectron spectra for carbon allotropes (diamond, graphite, single-wall carbon nanotube (SWCN),
Core level binding energies of functionalized and defective graphene
TLDR
Core level binding energies for variously functionalized or defected graphene are calculated by delta Kohn–Sham total energy differences in the real-space grid-based projector-augmented wave density functional theory code (GPAW).
Increased Work Function in Few‐Layer Graphene Sheets via Metal Chloride Doping
A chemical approach to controlling the work function of few‐layer graphene is investigated. Graphene films are synthesized on Cu foil by chemical vapor deposition. Six metal chlorides, AuCl3, IrCl3,
Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations
The initial oxidation stages of perfect and defective graphitic surfaces exposed to atomic oxygen have been studied with a combined high-resolution photoemission spectroscopy (HR-PES) and density
Pyrolysis of Epoxidized Fullerenes Analyzed by Spectroscopies
Epoxide is one of the simplest functional groups on fullerenes, but mechanisms for migration of oxygen atoms and formations of CO and CO2 gases upon heat treatment are still unclear. In this work,
...
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