DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion Deformations
In this study, the influence of torsional deformations on the properties of chiral WS<sub>2</sub>-based nanotubes was investigated. All calculations presented in this study were performed using the density functional theory (DFT) and atomic gaussian type orbitals basis set. Nanotubes wit...
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| Format: | Article |
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MDPI AG
2023-10-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/19/2699 |
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| author | Anton V. Domnin Ilia E. Mikhailov Robert A. Evarestov |
| author_facet | Anton V. Domnin Ilia E. Mikhailov Robert A. Evarestov |
| author_sort | Anton V. Domnin |
| collection | DOAJ |
| description | In this study, the influence of torsional deformations on the properties of chiral WS<sub>2</sub>-based nanotubes was investigated. All calculations presented in this study were performed using the density functional theory (DFT) and atomic gaussian type orbitals basis set. Nanotubes with chirality indices (8, 2), (12, 3), (24, 6) and (36, 9) corresponding to diameters of 10.68 Å, 14.90 Å, 28.26 Å and 41.90 Å, respectively, are examined. Our results reveal that for nanotubes with smaller diameters, the structure obtained through rolling from a slab is not optimal and undergoes spontaneous deformation. Furthermore, this study demonstrates that the nanotube torsion deformation leads to a reduction in the band gap. This observation suggests the potential for utilizing such torsional deformations to enhance the photocatalytic activity of the nanotubes. |
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| format | Article |
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| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T21:39:07Z |
| publishDate | 2023-10-01 |
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| series | Nanomaterials |
| spelling | doaj.art-d9d5dbb2d39e4419af10448f812355a72023-11-19T14:49:35ZengMDPI AGNanomaterials2079-49912023-10-011319269910.3390/nano13192699DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion DeformationsAnton V. Domnin0Ilia E. Mikhailov1Robert A. Evarestov2Quantum Chemistry Department, St. Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, RussiaQuantum Chemistry Department, St. Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, RussiaQuantum Chemistry Department, St. Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, RussiaIn this study, the influence of torsional deformations on the properties of chiral WS<sub>2</sub>-based nanotubes was investigated. All calculations presented in this study were performed using the density functional theory (DFT) and atomic gaussian type orbitals basis set. Nanotubes with chirality indices (8, 2), (12, 3), (24, 6) and (36, 9) corresponding to diameters of 10.68 Å, 14.90 Å, 28.26 Å and 41.90 Å, respectively, are examined. Our results reveal that for nanotubes with smaller diameters, the structure obtained through rolling from a slab is not optimal and undergoes spontaneous deformation. Furthermore, this study demonstrates that the nanotube torsion deformation leads to a reduction in the band gap. This observation suggests the potential for utilizing such torsional deformations to enhance the photocatalytic activity of the nanotubes.https://www.mdpi.com/2079-4991/13/19/2699density functional theory (DFT)line groups theorynanotubestorsion deformationtungsten disulfide |
| spellingShingle | Anton V. Domnin Ilia E. Mikhailov Robert A. Evarestov DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion Deformations Nanomaterials density functional theory (DFT) line groups theory nanotubes torsion deformation tungsten disulfide |
| title | DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion Deformations |
| title_full | DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion Deformations |
| title_fullStr | DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion Deformations |
| title_full_unstemmed | DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion Deformations |
| title_short | DFT Study of WS<sub>2</sub>-Based Nanotubes Electronic Properties under Torsion Deformations |
| title_sort | dft study of ws sub 2 sub based nanotubes electronic properties under torsion deformations |
| topic | density functional theory (DFT) line groups theory nanotubes torsion deformation tungsten disulfide |
| url | https://www.mdpi.com/2079-4991/13/19/2699 |
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