Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111)
The mechanism of carbon nanotube unzipping on a Cu(111) surface was investigated using density functional theory calculations. Optimized structures of armchair and zigzag carbon nanotubes of various sizes were considered, and their energies were compared to those of corresponding planar graphene nan...
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MDPI AG
2024-12-01
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| Online Access: | https://www.mdpi.com/2571-9637/7/4/69 |
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| author | Alexandr Alexeev Sergey N. Filimonov |
| author_facet | Alexandr Alexeev Sergey N. Filimonov |
| author_sort | Alexandr Alexeev |
| collection | DOAJ |
| description | The mechanism of carbon nanotube unzipping on a Cu(111) surface was investigated using density functional theory calculations. Optimized structures of armchair and zigzag carbon nanotubes of various sizes were considered, and their energies were compared to those of corresponding planar graphene nanoribbons. The results demonstrate that the flat configuration on the Cu(111) surface is energetically more favorable than the tubular one. As the nanotube diameter increases, the energy difference between the tubular and flat forms decreases due to the reduction in curvature of the nanotubes. Additionally, the energy gain associated with the transformation from nanotubes to nanoribbons is more significant for the zigzag-type structure than for the armchair-type one, suggesting that zigzag carbon nanotubes open more readily on Cu(111). Hypothetical intermediate states in the nanotube-to-nanoribbon transformation were also explored, providing valuable insights into the mechanism of this process. |
| format | Article |
| id | doaj-art-284fe3fbe3e04824a2a5b427a2d05228 |
| institution | DOAJ |
| issn | 2571-9637 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Surfaces |
| spelling | doaj-art-284fe3fbe3e04824a2a5b427a2d052282025-08-20T02:57:01ZengMDPI AGSurfaces2571-96372024-12-01741052105910.3390/surfaces7040069Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111)Alexandr Alexeev0Sergey N. Filimonov1Department of Physics, National Research Tomsk State University, 36 Lenin Ave., 634050 Tomsk, RussiaDepartment of Physics, National Research Tomsk State University, 36 Lenin Ave., 634050 Tomsk, RussiaThe mechanism of carbon nanotube unzipping on a Cu(111) surface was investigated using density functional theory calculations. Optimized structures of armchair and zigzag carbon nanotubes of various sizes were considered, and their energies were compared to those of corresponding planar graphene nanoribbons. The results demonstrate that the flat configuration on the Cu(111) surface is energetically more favorable than the tubular one. As the nanotube diameter increases, the energy difference between the tubular and flat forms decreases due to the reduction in curvature of the nanotubes. Additionally, the energy gain associated with the transformation from nanotubes to nanoribbons is more significant for the zigzag-type structure than for the armchair-type one, suggesting that zigzag carbon nanotubes open more readily on Cu(111). Hypothetical intermediate states in the nanotube-to-nanoribbon transformation were also explored, providing valuable insights into the mechanism of this process.https://www.mdpi.com/2571-9637/7/4/69carbon nanotubegraphenegraphene nanoribboncopperDFT |
| spellingShingle | Alexandr Alexeev Sergey N. Filimonov Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111) Surfaces carbon nanotube graphene graphene nanoribbon copper DFT |
| title | Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111) |
| title_full | Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111) |
| title_fullStr | Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111) |
| title_full_unstemmed | Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111) |
| title_short | Density Functional Theory Investigations of Carbon Nanotube Unzipping on Cu(111) |
| title_sort | density functional theory investigations of carbon nanotube unzipping on cu 111 |
| topic | carbon nanotube graphene graphene nanoribbon copper DFT |
| url | https://www.mdpi.com/2571-9637/7/4/69 |
| work_keys_str_mv | AT alexandralexeev densityfunctionaltheoryinvestigationsofcarbonnanotubeunzippingoncu111 AT sergeynfilimonov densityfunctionaltheoryinvestigationsofcarbonnanotubeunzippingoncu111 |