First-principles simulation of X-ray spectra of graphdiyne and graphdiyne oxides at the carbon K-edge
Jing Ming, Junrong Zhang, Xiu-Neng Song, Xin Li, Weijie Hua, Yong Ma
Abstract
) in GDOs contributes to this peak. The two weak resonances at around 289.0 and 290.6 eV in the experiment are contributed by the carbon atoms bonded to the oxygen atoms. Meanwhile, we found that oxidization leads to an increase in the C 1s ionization potentials (IPs) by 0.3-2.7 eV, which is consistent with the XPS experiments. Our calculations provide a clear explanation of the structure-spectra relationships of GDY and GDOs, and the signatures are useful for estimating the degree of oxidation.
Topics & Concepts
XANESX-ray photoelectron spectroscopySpectral lineCarbon fibersIonizationAbsorption spectroscopyAbsorption (acoustics)K-edgeMaterials scienceX-ray absorption fine structureAnalytical Chemistry (journal)ChemistryCrystallographySpectroscopyNuclear magnetic resonanceIonPhysicsOrganic chemistryOpticsComposite materialComposite numberQuantum mechanicsAstronomyGraphene research and applicationsAdvancements in Battery MaterialsAdvanced Photocatalysis Techniques