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 C<sub>2</sub>O formula. The energetic benefit of the graphocrown formation from benzenehexol was als...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-06-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/6/909 |
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| author | Mikhail A. Kalinin Maximilian Kriebel Alexander S. Oshchepkov Dmitry I. Sharapa |
| author_facet | Mikhail A. Kalinin Maximilian Kriebel Alexander S. Oshchepkov Dmitry I. Sharapa |
| author_sort | Mikhail A. Kalinin |
| collection | DOAJ |
| description | 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</sub>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. |
| first_indexed | 2024-03-11T02:35:32Z |
| format | Article |
| id | doaj.art-22b9de165f3946dbad601f7bdaec5fa6 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T02:35:32Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-22b9de165f3946dbad601f7bdaec5fa62023-11-18T09:56:27ZengMDPI AGCrystals2073-43522023-06-0113690910.3390/cryst13060909Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical StudyMikhail A. Kalinin0Maximilian Kriebel1Alexander S. Oshchepkov2Dmitry I. Sharapa3Organic Chemistry Department, Institute of Chemistry, Martin-Luther-University Halle-Wittenberg, Kurt-Mothes-Straße 2, 06120 Halle, GermanyFaculty of Physics, Astronomy, and Informatics, Institute of Physics, Nicolaus Copernicus University, ul. Grudziądzka 5, 87-100 Toruń, PolandOrganic Chemistry Department, Institute of Chemistry, Martin-Luther-University Halle-Wittenberg, Kurt-Mothes-Straße 2, 06120 Halle, GermanyInstitute of Catalysis Research and Technology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, GermanyAn 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</sub>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.https://www.mdpi.com/2073-4352/13/6/9092D-materialsCOFoxocarboncrownsintercalationDFT |
| spellingShingle | Mikhail A. Kalinin Maximilian Kriebel Alexander S. Oshchepkov Dmitry I. Sharapa Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study Crystals 2D-materials COF oxocarbon crowns intercalation DFT |
| title | Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study |
| title_full | Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study |
| title_fullStr | Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study |
| title_full_unstemmed | Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study |
| title_short | Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study |
| title_sort | graphocrown a novel two dimensional oxocarbon a theoretical study |
| topic | 2D-materials COF oxocarbon crowns intercalation DFT |
| url | https://www.mdpi.com/2073-4352/13/6/909 |
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