Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters
We applied density functional theory (DFT) calculations to investigate the low-energy geometries and electronic characteristics of stoichiometric B _n C _n ( n = 1–13) clusters. We performed harmonic vibration frequency analysis to ensure that the ground-state isomers are the real local minima. B _...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ab61a4 |
| _version_ | 1827869564202909696 |
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| author | Xiaojie Chen Chen Zhang Bin Song Pimo He |
| author_facet | Xiaojie Chen Chen Zhang Bin Song Pimo He |
| author_sort | Xiaojie Chen |
| collection | DOAJ |
| description | We applied density functional theory (DFT) calculations to investigate the low-energy geometries and electronic characteristics of stoichiometric B _n C _n ( n = 1–13) clusters. We performed harmonic vibration frequency analysis to ensure that the ground-state isomers are the real local minima. B _n C _n clusters tend to evolve from planar and annular structures to quasiplanar bowl structures to maintain the lowest structural energy as cluster size n increases. The clusters with even n have large HOMO–LUMO gaps and high stability. We used the time-dependent DFT (TDDFT) calculations to acquire the optical absorption spectra for the lowest-energy B _n C _n ( n = 4, 6, 8, 10, 12) clusters. The clusters exhibit strong absorption in the ultraviolet region. With the increasement of n, the absorption of clusters, particularly that of the B _8 C _8 cluster, intensifies in the visible region. Therefore, the clusters investigated in this work can be used to fabricate novel two-dimensional materials for visible-light absorption and have potential applications in various fields, such as catalysis. |
| first_indexed | 2024-03-12T15:47:00Z |
| format | Article |
| id | doaj.art-6e30d78e7e8547009c8504041f033f07 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:47:00Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-6e30d78e7e8547009c8504041f033f072023-08-09T15:24:01ZengIOP PublishingMaterials Research Express2053-15912020-01-017101504110.1088/2053-1591/ab61a4Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clustersXiaojie Chen0https://orcid.org/0000-0003-0100-6159Chen Zhang1Bin Song2https://orcid.org/0000-0002-3955-3249Pimo He3Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University , Hangzhou, Zhejiang 310027, People’s Republic of ChinaDepartment of Physics and State Key Laboratory of Silicon Materials, Zhejiang University , Hangzhou, Zhejiang 310027, People’s Republic of ChinaDepartment of Physics and State Key Laboratory of Silicon Materials, Zhejiang University , Hangzhou, Zhejiang 310027, People’s Republic of ChinaDepartment of Physics and State Key Laboratory of Silicon Materials, Zhejiang University , Hangzhou, Zhejiang 310027, People’s Republic of ChinaWe applied density functional theory (DFT) calculations to investigate the low-energy geometries and electronic characteristics of stoichiometric B _n C _n ( n = 1–13) clusters. We performed harmonic vibration frequency analysis to ensure that the ground-state isomers are the real local minima. B _n C _n clusters tend to evolve from planar and annular structures to quasiplanar bowl structures to maintain the lowest structural energy as cluster size n increases. The clusters with even n have large HOMO–LUMO gaps and high stability. We used the time-dependent DFT (TDDFT) calculations to acquire the optical absorption spectra for the lowest-energy B _n C _n ( n = 4, 6, 8, 10, 12) clusters. The clusters exhibit strong absorption in the ultraviolet region. With the increasement of n, the absorption of clusters, particularly that of the B _8 C _8 cluster, intensifies in the visible region. Therefore, the clusters investigated in this work can be used to fabricate novel two-dimensional materials for visible-light absorption and have potential applications in various fields, such as catalysis.https://doi.org/10.1088/2053-1591/ab61a4visible light absorptionstructure and stabilityboron-carbide clustersfirst-principles calculationboron-carbide filmsimulating synthesis of materials |
| spellingShingle | Xiaojie Chen Chen Zhang Bin Song Pimo He Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters Materials Research Express visible light absorption structure and stability boron-carbide clusters first-principles calculation boron-carbide film simulating synthesis of materials |
| title | Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters |
| title_full | Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters |
| title_fullStr | Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters |
| title_full_unstemmed | Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters |
| title_short | Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters |
| title_sort | theoretical study on the structural electronic and optical properties of bncn n 1 13 clusters |
| topic | visible light absorption structure and stability boron-carbide clusters first-principles calculation boron-carbide film simulating synthesis of materials |
| url | https://doi.org/10.1088/2053-1591/ab61a4 |
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