Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups
The atomic structure, electronic, phonon, and optical properties of chalcogen helical chains (S, Se, Te) were studied using line symmetry groups and DFT calculations. The whole possible range of torsion deformations (from 0° to 180°), as well as the range of axial deformations (from 0.6 to 1.6) were...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-03-01
|
| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/15/7/505 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849769601481572352 |
|---|---|
| author | Robert A. Evarestov Vitaly V. Porsev Dmitry D. Kuruch Polina Yu. Cherezova |
| author_facet | Robert A. Evarestov Vitaly V. Porsev Dmitry D. Kuruch Polina Yu. Cherezova |
| author_sort | Robert A. Evarestov |
| collection | DOAJ |
| description | The atomic structure, electronic, phonon, and optical properties of chalcogen helical chains (S, Se, Te) were studied using line symmetry groups and DFT calculations. The whole possible range of torsion deformations (from 0° to 180°), as well as the range of axial deformations (from 0.6 to 1.6) were considered. For the studied chains, the atomic and electronic structures at the energy minima were found. It was shown that for the considered chalcogen chains, the minimum of electronic energy is in the region of rotation angles ~103–107°. The electronic structure of all chains was considered in the helical Brillouin zone, which made it possible to trace its evolution up to the extreme torsional deformations: 0° (linear chain) and 180° (zigzag chain). A method for obtaining the dispersion of phonon states in the helical Brillouin zone has been developed based on the results of calculations by the CRYSTAL17 program. This allowed us to trace the evolution of phonon dispersion curves under torsion deformations up to their extreme values. Based on the known selection rules for helical polymers, the energies of optical, IR, and Raman transitions were obtained. This allows one to predict the optical properties of atomic chalcogen chains—both in a free state and inside carbon nanotubes. |
| format | Article |
| id | doaj-art-c61bf2131fe74a0d8199bdcdd68ad0ee |
| institution | DOAJ |
| issn | 2079-4991 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj-art-c61bf2131fe74a0d8199bdcdd68ad0ee2025-08-20T03:03:21ZengMDPI AGNanomaterials2079-49912025-03-0115750510.3390/nano15070505Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry GroupsRobert A. Evarestov0Vitaly V. Porsev1Dmitry D. Kuruch2Polina Yu. Cherezova3Quantum Chemistry Department, St Petersburg State University, St. Petersburg 199034, RussiaQuantum Chemistry Department, St Petersburg State University, St. Petersburg 199034, RussiaQuantum Chemistry Department, St Petersburg State University, St. Petersburg 199034, RussiaQuantum Chemistry Department, St Petersburg State University, St. Petersburg 199034, RussiaThe atomic structure, electronic, phonon, and optical properties of chalcogen helical chains (S, Se, Te) were studied using line symmetry groups and DFT calculations. The whole possible range of torsion deformations (from 0° to 180°), as well as the range of axial deformations (from 0.6 to 1.6) were considered. For the studied chains, the atomic and electronic structures at the energy minima were found. It was shown that for the considered chalcogen chains, the minimum of electronic energy is in the region of rotation angles ~103–107°. The electronic structure of all chains was considered in the helical Brillouin zone, which made it possible to trace its evolution up to the extreme torsional deformations: 0° (linear chain) and 180° (zigzag chain). A method for obtaining the dispersion of phonon states in the helical Brillouin zone has been developed based on the results of calculations by the CRYSTAL17 program. This allowed us to trace the evolution of phonon dispersion curves under torsion deformations up to their extreme values. Based on the known selection rules for helical polymers, the energies of optical, IR, and Raman transitions were obtained. This allows one to predict the optical properties of atomic chalcogen chains—both in a free state and inside carbon nanotubes.https://www.mdpi.com/2079-4991/15/7/505sulfurseleniumtelluriumline symmetry groupshelical chainsDFT |
| spellingShingle | Robert A. Evarestov Vitaly V. Porsev Dmitry D. Kuruch Polina Yu. Cherezova Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups Nanomaterials sulfur selenium tellurium line symmetry groups helical chains DFT |
| title | Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups |
| title_full | Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups |
| title_fullStr | Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups |
| title_full_unstemmed | Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups |
| title_short | Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups |
| title_sort | torsion and axial deformations of chalcogen helical chains s se te first principles calculations using line symmetry groups |
| topic | sulfur selenium tellurium line symmetry groups helical chains DFT |
| url | https://www.mdpi.com/2079-4991/15/7/505 |
| work_keys_str_mv | AT robertaevarestov torsionandaxialdeformationsofchalcogenhelicalchainsssetefirstprinciplescalculationsusinglinesymmetrygroups AT vitalyvporsev torsionandaxialdeformationsofchalcogenhelicalchainsssetefirstprinciplescalculationsusinglinesymmetrygroups AT dmitrydkuruch torsionandaxialdeformationsofchalcogenhelicalchainsssetefirstprinciplescalculationsusinglinesymmetrygroups AT polinayucherezova torsionandaxialdeformationsofchalcogenhelicalchainsssetefirstprinciplescalculationsusinglinesymmetrygroups |