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Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study

Kalinin, Mikhail A.; Kriebel, Maximilian; Oshchepkov, Alexander S.; Sharapa, Dmitry I. ORCID iD icon 1
1 Institut für Katalyseforschung und -technologie (IKFT), Karlsruher Institut für Technologie (KIT)

Abstract:

An innovative 2D-material, graphocrown, was designed and studied. Our graphocrown computations revealed a higher stability compared to previous materials studied with the same generalized C$_2$O formula. The energetic benefit of the graphocrown formation from benzenehexol was also evaluated. The structure and properties of graphocrowns with various layer arrangements were analysed and compared. In addition, the formation of potassium complexes with the new material was studied. It was found that graphocrown binds potassium better than 18-crown-6, and the intercalation of graphocrown with potassium is more favourable, compared to graphite. Finally, the band structure, as well as the mobility of the charge carriers in the graphocrown, were investigated.


Verlagsausgabe §
DOI: 10.5445/IR/1000160463
Veröffentlicht am 12.07.2023
Originalveröffentlichung
DOI: 10.3390/cryst13060909
Scopus
Zitationen: 3
Web of Science
Zitationen: 1
Dimensions
Zitationen: 3
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Katalyseforschung und -technologie (IKFT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2023
Sprache Englisch
Identifikator ISSN: 2073-4352
KITopen-ID: 1000160463
HGF-Programm 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals
Erschienen in Crystals
Verlag MDPI
Band 13
Heft 6
Seiten Art.-Nr.: 909
Vorab online veröffentlicht am 02.06.2023
Schlagwörter 2D-materials, COF, oxocarbon, crowns, intercalation, DFT
Nachgewiesen in Dimensions
Web of Science
Scopus
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