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Comprehensive electronic structure characterization of pristine and nitrogen/phosphorus doped carbon nanocages
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
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2016 (English)In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 103, 480-487 p.Article in journal (Refereed) PublishedText
Abstract [en]

The electronic structures of carbon nanocages (CNCs) and nitrogen/phosphorus doped carbon nanocages (N-CNCs/P-CNCs) have been studied by X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and resonant X-ray emission spectroscopy (RXES). The doping configurations for N/P dopants are identified from the experiments. The results have shown that there are three major doping configurations for nitrogen but only one doping configuration for phosphorus. The nitrogen doping reveals the complex coexistence of graphite-like, pyridine-like and pyrrole-like configurations that are proved by density functional theory (DFT) simulations, while the phosphorus doping presents only the "graphite-like" configuration. The different configuration profiles result in less atomic structure ordering of N-CNCs than that of P-CNCs. XAS spectra obtained from both surface and bulk sensitive detection suggest different chemical environments between the interior and shell for all types of nanocages. The electronic structure modifications show significant difference between nitrogen and phosphorus doping from the DOS calculations. (C) 2016 Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 103, 480-487 p.
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Biological Sciences Chemical Sciences
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URN: urn:nbn:se:kth:diva-185960DOI: 10.1016/j.carbon.2016.03.042ISI: 000373822100058ScopusID: 2-s2.0-84961878231OAI: oai:DiVA.org:kth-185960DiVA: diva2:926265
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QC 20160504

Available from: 2016-05-04 Created: 2016-04-29 Last updated: 2016-05-04Bibliographically approved

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Li, Xin
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