Please use this identifier to cite or link to this item:
http://dx.doi.org/10.25673/109629| Title: | Graphocrown : a novel, two-dimensional oxocarbon : a theoretical study |
| Author(s): | Kalinin, Mikhail A. Kriebel, Maximilian  Oshchepkov, Alexander S. Sharapa, Dmitry I. |
| Issue Date: | 2023 |
| Type: | Article |
| Language: | English |
| 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. |
| URI: | https://opendata.uni-halle.de//handle/1981185920/111584 http://dx.doi.org/10.25673/109629 |
| Open Access: |  Open access publication |
| License: |  (CC BY 4.0) Creative Commons Attribution 4.0 |
| Journal Title: | Crystals |
| Publisher: | MDPI |
| Publisher Place: | Basel |
| Volume: | 13 |
| Issue: | 6 |
| Original Publication: | 10.3390/cryst13060909 |
| Page Start: | 1 |
| Page End: | 15 |
| Appears in Collections: | Open Access Publikationen der MLU |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| crystals-13-00909.pdf | 9.83 MB | Adobe PDF |  View/Open |