Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne
The electronic structure characteristics of bilayer graphyne, bilayer graphdiyne, and bilayer graphtriyne were systematically studied using molecular orbital (MO) analysis, density of states (DOS), and interaction region indicator (IRI) methods. The delocalization characteristics of the out-of-plane...
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MDPI AG
2025-01-01
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| Series: | Molecules |
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| author | Gang Zhang Xinwen Gai Lulu Sun Ji Ma |
| author_facet | Gang Zhang Xinwen Gai Lulu Sun Ji Ma |
| author_sort | Gang Zhang |
| collection | DOAJ |
| description | The electronic structure characteristics of bilayer graphyne, bilayer graphdiyne, and bilayer graphtriyne were systematically studied using molecular orbital (MO) analysis, density of states (DOS), and interaction region indicator (IRI) methods. The delocalization characteristics of the out-of-plane and in-plane π electrons (i.e., π<sup>out</sup> and π<sup>in</sup> electrons) of these materials were analyzed using the localized orbital locator (LOL). In addition, their responses to external magnetic fields were investigated through anisotropic induced current density (AICD) and isoscalar chemical shielding surfaces (ICSSs) to compare the induced ring currents and magnetic shielding effects, further exploring the aromaticity of the three bilayer materials. The research results indicate that as the number of alkyne groups increases, the aromaticity of the bilayer graphyne structure gradually weakens. Finally, their photophysical properties were studied through TD-DFT calculations. The results show that they exhibit strong localized excitation characteristics. |
| format | Article |
| id | doaj-art-22e25db4aea84818ab18be5439f090cd |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-22e25db4aea84818ab18be5439f090cd2025-01-24T13:43:47ZengMDPI AGMolecules1420-30492025-01-0130236510.3390/molecules30020365Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer GraphtriyneGang Zhang0Xinwen Gai1Lulu Sun2Ji Ma3College of Science, Liaoning Petrochemical University, Fushun 113001, ChinaCollege of Science, Liaoning Petrochemical University, Fushun 113001, ChinaCollege of Science, Liaoning Petrochemical University, Fushun 113001, ChinaCollege of Science, Liaoning Petrochemical University, Fushun 113001, ChinaThe electronic structure characteristics of bilayer graphyne, bilayer graphdiyne, and bilayer graphtriyne were systematically studied using molecular orbital (MO) analysis, density of states (DOS), and interaction region indicator (IRI) methods. The delocalization characteristics of the out-of-plane and in-plane π electrons (i.e., π<sup>out</sup> and π<sup>in</sup> electrons) of these materials were analyzed using the localized orbital locator (LOL). In addition, their responses to external magnetic fields were investigated through anisotropic induced current density (AICD) and isoscalar chemical shielding surfaces (ICSSs) to compare the induced ring currents and magnetic shielding effects, further exploring the aromaticity of the three bilayer materials. The research results indicate that as the number of alkyne groups increases, the aromaticity of the bilayer graphyne structure gradually weakens. Finally, their photophysical properties were studied through TD-DFT calculations. The results show that they exhibit strong localized excitation characteristics.https://www.mdpi.com/1420-3049/30/2/365aromaticitymolecular orbital analysisTD-DFT photophysical properties |
| spellingShingle | Gang Zhang Xinwen Gai Lulu Sun Ji Ma Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne Molecules aromaticity molecular orbital analysis TD-DFT photophysical properties |
| title | Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne |
| title_full | Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne |
| title_fullStr | Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne |
| title_full_unstemmed | Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne |
| title_short | Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne |
| title_sort | determine the relative aromaticity of bilayer graphyne bilayer graphdiyne and bilayer graphtriyne |
| topic | aromaticity molecular orbital analysis TD-DFT photophysical properties |
| url | https://www.mdpi.com/1420-3049/30/2/365 |
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