DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters
The gas-phase Cn (n = 6–31) carbocyclic clusters were systematically investigated based on DFT using ABCluster software. In this work, two geometrical parameters, degree of circularity and the ratio of carbon atoms occupying the fitted circle, were defined for the geometrical circle formed by Cn (n ...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-09-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723006459 |
| _version_ | 1827815803432468480 |
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| author | Ben-Chao Zhu Chun-Jing Liu Ping-Ji Deng Jun Zhao Jun Zhang Lu Zeng Yan-Hua Liao Lei Bao Juan Bao |
| author_facet | Ben-Chao Zhu Chun-Jing Liu Ping-Ji Deng Jun Zhao Jun Zhang Lu Zeng Yan-Hua Liao Lei Bao Juan Bao |
| author_sort | Ben-Chao Zhu |
| collection | DOAJ |
| description | The gas-phase Cn (n = 6–31) carbocyclic clusters were systematically investigated based on DFT using ABCluster software. In this work, two geometrical parameters, degree of circularity and the ratio of carbon atoms occupying the fitted circle, were defined for the geometrical circle formed by Cn (n = 6–31) carbocyclic by curve-fitting the coordinates of the carbon atoms, and it is found that even-numbered carbon rings are always more rounded than odd-numbered ones. The study of relative stability of Cn ring clusters, on the one hand, revealed that even carbon rings are always more stable than odd ones. On the other hand, it proved that cyclic shape carbon clusters are always more stable than cage-like structure ones. In addition, the density of states, simulated electron absorption spectra, polarization response to electrostatic field, π-electron population, and topological properties of bond critical points were compressively studied. This work effectively filled the lack of research on odd-numbered carbocycles, a member of the carbocyclic family, and showed readers the physical and chemical reasons for the relative deformation of odd-numbered carbocycles. |
| first_indexed | 2024-03-12T00:05:52Z |
| format | Article |
| id | doaj.art-14ac464ad1cf48d5a5389955b7ca4873 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-12T00:05:52Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-14ac464ad1cf48d5a5389955b7ca48732023-09-17T04:56:30ZengElsevierResults in Physics2211-37972023-09-0152106852DFT-based study on the differences between odd and even Cn (n = 6–31) ring clustersBen-Chao Zhu0Chun-Jing Liu1Ping-Ji Deng2Jun Zhao3Jun Zhang4Lu Zeng5Yan-Hua Liao6Lei Bao7Juan Bao8School of Public Health, Hubei University of Medicine, Shiyan 442000, ChinaSchool of Public Health, Hubei University of Medicine, Shiyan 442000, ChinaSchool of Public Health, Hubei University of Medicine, Shiyan 442000, ChinaSchool of Public Health, Hubei University of Medicine, Shiyan 442000, ChinaInstitute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen 518055, China; Corresponding authors.College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China; Corresponding authors.School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003, ChinaSchool of Public Health, Hubei University of Medicine, Shiyan 442000, ChinaSchool of Public Health, Hubei University of Medicine, Shiyan 442000, China; Corresponding authors.The gas-phase Cn (n = 6–31) carbocyclic clusters were systematically investigated based on DFT using ABCluster software. In this work, two geometrical parameters, degree of circularity and the ratio of carbon atoms occupying the fitted circle, were defined for the geometrical circle formed by Cn (n = 6–31) carbocyclic by curve-fitting the coordinates of the carbon atoms, and it is found that even-numbered carbon rings are always more rounded than odd-numbered ones. The study of relative stability of Cn ring clusters, on the one hand, revealed that even carbon rings are always more stable than odd ones. On the other hand, it proved that cyclic shape carbon clusters are always more stable than cage-like structure ones. In addition, the density of states, simulated electron absorption spectra, polarization response to electrostatic field, π-electron population, and topological properties of bond critical points were compressively studied. This work effectively filled the lack of research on odd-numbered carbocycles, a member of the carbocyclic family, and showed readers the physical and chemical reasons for the relative deformation of odd-numbered carbocycles.http://www.sciencedirect.com/science/article/pii/S2211379723006459ABClusterDFTGas-phase Cn ring clustersOdd-even carbocycle |
| spellingShingle | Ben-Chao Zhu Chun-Jing Liu Ping-Ji Deng Jun Zhao Jun Zhang Lu Zeng Yan-Hua Liao Lei Bao Juan Bao DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters Results in Physics ABCluster DFT Gas-phase Cn ring clusters Odd-even carbocycle |
| title | DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters |
| title_full | DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters |
| title_fullStr | DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters |
| title_full_unstemmed | DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters |
| title_short | DFT-based study on the differences between odd and even Cn (n = 6–31) ring clusters |
| title_sort | dft based study on the differences between odd and even cn n 6 31 ring clusters |
| topic | ABCluster DFT Gas-phase Cn ring clusters Odd-even carbocycle |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723006459 |
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