Structural Dynamics in the Presence of Water of Graphene Bilayers with Defects
The dynamics of a bilayer of graphene containing one mono-vacancy in the top layer has been investigated in the framework of DFTB in the absence and in the presence of water. Due to the speed of the code, we can describe details of the behavior, which are not directly accessible experimentally and c...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-07-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/14/2038 |
| _version_ | 1797587928369594368 |
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| author | Elizabeth Santos |
| author_facet | Elizabeth Santos |
| author_sort | Elizabeth Santos |
| collection | DOAJ |
| description | The dynamics of a bilayer of graphene containing one mono-vacancy in the top layer has been investigated in the framework of DFTB in the absence and in the presence of water. Due to the speed of the code, we can describe details of the behavior, which are not directly accessible experimentally and cannot be treated by DFT or classical molecular dynamics. The presence of water enhances the displacement of carbon atoms in the perpendicular direction to the surface. Our results explain very well a variety of experimental findings. In particular, the stabilization of the Jahn–Teller distortion by hydrogenation of one of the carbon atoms at the edge of a mono-vacancy has been elucidated. This work is the first analysis of the behavior of a graphene vacancy at room temperature in contact with water based on a quantum mechanical molecular dynamics method, where both graphene and solvent are treated at the same level. |
| first_indexed | 2024-03-11T00:46:45Z |
| format | Article |
| id | doaj.art-3c481c7fd76449d59d5d6328fa2d4eb3 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T00:46:45Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-3c481c7fd76449d59d5d6328fa2d4eb32023-11-18T20:45:05ZengMDPI AGNanomaterials2079-49912023-07-011314203810.3390/nano13142038Structural Dynamics in the Presence of Water of Graphene Bilayers with DefectsElizabeth Santos0Institute of Theoretical Chemistry, Ulm University, Mez-Starck-Haus, Oberberghof 7, 89081 Ulm, GermanyThe dynamics of a bilayer of graphene containing one mono-vacancy in the top layer has been investigated in the framework of DFTB in the absence and in the presence of water. Due to the speed of the code, we can describe details of the behavior, which are not directly accessible experimentally and cannot be treated by DFT or classical molecular dynamics. The presence of water enhances the displacement of carbon atoms in the perpendicular direction to the surface. Our results explain very well a variety of experimental findings. In particular, the stabilization of the Jahn–Teller distortion by hydrogenation of one of the carbon atoms at the edge of a mono-vacancy has been elucidated. This work is the first analysis of the behavior of a graphene vacancy at room temperature in contact with water based on a quantum mechanical molecular dynamics method, where both graphene and solvent are treated at the same level.https://www.mdpi.com/2079-4991/13/14/2038graphenevacanciesJahn–Teller distortionquantum mechanical molecular dynamicstight binding |
| spellingShingle | Elizabeth Santos Structural Dynamics in the Presence of Water of Graphene Bilayers with Defects Nanomaterials graphene vacancies Jahn–Teller distortion quantum mechanical molecular dynamics tight binding |
| title | Structural Dynamics in the Presence of Water of Graphene Bilayers with Defects |
| title_full | Structural Dynamics in the Presence of Water of Graphene Bilayers with Defects |
| title_fullStr | Structural Dynamics in the Presence of Water of Graphene Bilayers with Defects |
| title_full_unstemmed | Structural Dynamics in the Presence of Water of Graphene Bilayers with Defects |
| title_short | Structural Dynamics in the Presence of Water of Graphene Bilayers with Defects |
| title_sort | structural dynamics in the presence of water of graphene bilayers with defects |
| topic | graphene vacancies Jahn–Teller distortion quantum mechanical molecular dynamics tight binding |
| url | https://www.mdpi.com/2079-4991/13/14/2038 |
| work_keys_str_mv | AT elizabethsantos structuraldynamicsinthepresenceofwaterofgraphenebilayerswithdefects |