Insertion of the Liquid Crystal 5CB into Monovacancy Graphene
Interfacial interactions between liquid crystal (LC) and two-dimensional (2D) materials provide a platform to facilitate novel optical and electronic material properties. These interactions are uniquely sensitive to the local energy landscape of the atomically thick 2D surface, which can be strongly...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-03-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/27/5/1664 |
| _version_ | 1797474399271518208 |
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| author | Paul A. Brown Jakub Kołacz Sean A. Fischer Christopher M. Spillmann Daniel Gunlycke |
| author_facet | Paul A. Brown Jakub Kołacz Sean A. Fischer Christopher M. Spillmann Daniel Gunlycke |
| author_sort | Paul A. Brown |
| collection | DOAJ |
| description | Interfacial interactions between liquid crystal (LC) and two-dimensional (2D) materials provide a platform to facilitate novel optical and electronic material properties. These interactions are uniquely sensitive to the local energy landscape of the atomically thick 2D surface, which can be strongly influenced by defects that are introduced, either by design or as a byproduct of fabrication processes. Herein, we present density functional theory (DFT) calculations of the LC mesogen 4-cyan-4′-pentylbiphenyl (5CB) on graphene in the presence of a monovacancy (MV-G). We find that the monovacancy strengthens the binding of 5CB in the planar alignment and that the structure is lower in energy than the corresponding homeotropic structure. However, if the molecule is able to approach the monovacancy homeotropically, 5CB undergoes a chemical reaction, releasing 4.5 eV in the process. This reaction follows a step-by-step process gradually adding bonds, inserting the 5CB cyano group into MV-G. We conclude that this irreversible insertion reaction is likely spontaneous, potentially providing a new avenue for controlling both LC behavior and graphene properties. |
| first_indexed | 2024-03-09T20:29:30Z |
| format | Article |
| id | doaj.art-ca9d898020f3486297a4a0a4254d84a1 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T20:29:30Z |
| publishDate | 2022-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-ca9d898020f3486297a4a0a4254d84a12023-11-23T23:27:52ZengMDPI AGMolecules1420-30492022-03-01275166410.3390/molecules27051664Insertion of the Liquid Crystal 5CB into Monovacancy GraphenePaul A. Brown0Jakub Kołacz1Sean A. Fischer2Christopher M. Spillmann3Daniel Gunlycke4Chemistry Division, United States Naval Research Laboratory, Washington, DC 20375, USACenter for Bio/Molecular Science and Engineering, United States Naval Research Laboratory, Washington, DC 20375, USAChemistry Division, United States Naval Research Laboratory, Washington, DC 20375, USACenter for Bio/Molecular Science and Engineering, United States Naval Research Laboratory, Washington, DC 20375, USAChemistry Division, United States Naval Research Laboratory, Washington, DC 20375, USAInterfacial interactions between liquid crystal (LC) and two-dimensional (2D) materials provide a platform to facilitate novel optical and electronic material properties. These interactions are uniquely sensitive to the local energy landscape of the atomically thick 2D surface, which can be strongly influenced by defects that are introduced, either by design or as a byproduct of fabrication processes. Herein, we present density functional theory (DFT) calculations of the LC mesogen 4-cyan-4′-pentylbiphenyl (5CB) on graphene in the presence of a monovacancy (MV-G). We find that the monovacancy strengthens the binding of 5CB in the planar alignment and that the structure is lower in energy than the corresponding homeotropic structure. However, if the molecule is able to approach the monovacancy homeotropically, 5CB undergoes a chemical reaction, releasing 4.5 eV in the process. This reaction follows a step-by-step process gradually adding bonds, inserting the 5CB cyano group into MV-G. We conclude that this irreversible insertion reaction is likely spontaneous, potentially providing a new avenue for controlling both LC behavior and graphene properties.https://www.mdpi.com/1420-3049/27/5/1664liquid crystalgraphenedefectmonovacancy |
| spellingShingle | Paul A. Brown Jakub Kołacz Sean A. Fischer Christopher M. Spillmann Daniel Gunlycke Insertion of the Liquid Crystal 5CB into Monovacancy Graphene Molecules liquid crystal graphene defect monovacancy |
| title | Insertion of the Liquid Crystal 5CB into Monovacancy Graphene |
| title_full | Insertion of the Liquid Crystal 5CB into Monovacancy Graphene |
| title_fullStr | Insertion of the Liquid Crystal 5CB into Monovacancy Graphene |
| title_full_unstemmed | Insertion of the Liquid Crystal 5CB into Monovacancy Graphene |
| title_short | Insertion of the Liquid Crystal 5CB into Monovacancy Graphene |
| title_sort | insertion of the liquid crystal 5cb into monovacancy graphene |
| topic | liquid crystal graphene defect monovacancy |
| url | https://www.mdpi.com/1420-3049/27/5/1664 |
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