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

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 C2O formula. The energetic benefit of the graphocrown formation from benzenehexol was also evaluated. The struct...

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Published inCrystals (Basel) Vol. 13; no. 6; p. 909
Main Authors Kalinin, Mikhail A., Kriebel, Maximilian, Oshchepkov, Alexander S., Sharapa, Dmitry I.
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.06.2023
Subjects
2D-materials
Boundary conditions
Carbon
COF
Comparative analysis
Crown ethers
crowns
Current carriers
DFT
Graphene
Graphite
intercalation
Optimization
oxocarbon
Porous materials
Potassium
Germany
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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 C2O 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.
AbstractList 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 C2O 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.
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[sub.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.
Audience Academic
Author Kalinin, Mikhail A.
Oshchepkov, Alexander S.
Kriebel, Maximilian
Sharapa, Dmitry I.
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  fullname: Sharapa, Dmitry I.
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Snippet An innovative 2D-material, graphocrown, was designed and studied. Our graphocrown computations revealed a higher stability compared to previous materials...
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SubjectTerms 2D-materials
Boundary conditions
Carbon
COF
Comparative analysis
Crown ethers
crowns
Current carriers
DFT
Graphene
Graphite
intercalation
Optimization
oxocarbon
Porous materials
Potassium
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Title Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study
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https://doaj.org/article/22b9de165f3946dbad601f7bdaec5fa6
Volume 13
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