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Local structures of nitrogen doped graphdiynes determined by computational X-ray spectroscopy
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-7476-3711
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2019 (English)In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 149, p. 672-678Article in journal (Refereed) Published
Abstract [en]

Nitrogen doping is an important method to modulate electronic structure of two-dimensional carbon materials. The properties of the doped systems are heavily dependent on the local structure of nitrogen dopants involved, which are often determined by experimental X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) at the nitrogen K-edge. In the present work, the N1s XPS and NEXAFS spectra of nitrogen-doped graphdiynes have been accurately calculated at the density functional theory level. Five representative nitrogen-dopants in graphdiynes, namely [pyridinic, amino, graphitic, and two sp-hybridized N (sp-N-1 and sp-N-2) local structures], are fully examined, from which all experimental features could be correctly assigned. The calculated results can be used to determine the ratio of different nitrogen dopants in graphdiyne at different elevated temperatures reported in previous experiments. Our findings provide the basic references for structure determination of nitrogen doped graphdiyne and new understanding of the underlying structure-property relationships.

Place, publisher, year, edition, pages
Elsevier Ltd , 2019. Vol. 149, p. 672-678
Keywords [en]
Density functional calculation, Graphdiyne, Near-edge X-ray absorption fine-structure spectroscopy, Nitrogen-doping, X-ray photoelectron spectroscopy, Computation theory, Density functional theory, Doping (additives), Electronic structure, Photoelectron spectroscopy, Photoelectrons, Photons, X ray absorption, X ray absorption near edge structure spectroscopy, X ray photoelectron spectroscopy, Elevated temperature, Local structure, Near edge x ray absorption fine structure, Structure determination, Structure property relationships, X ray photoelectron spectra, Nitrogen
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Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-252490DOI: 10.1016/j.carbon.2019.04.045ISI: 000471602000075Scopus ID: 2-s2.0-85065060311OAI: oai:DiVA.org:kth-252490DiVA, id: diva2:1337214
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QC 20190712

Available from: 2019-07-12 Created: 2019-07-12 Last updated: 2019-07-29Bibliographically approved

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Ma, YongLuo, Yi

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