Physics of the Solid State
Different approaches to ab initio modeling of hexagonal single-wall nanotubes with large diameters
Domnin A.V.
1, Mikhailov I. E.1, Evarestov R. A.
1
1Insitute of Chemistry, Saint Petersburg University, St. Petersburg, Russia
Email: a.domnin@spbu.ru, st087328@student.spbu.ru
This work proposes several approaches to simplify the theoretical modeling of large diameter nanotubes. Literature analysis shows that most ab initio simulations of nanotubes choose small diameters to reduce computational cost. However, we show that a small torsional deformation can lead to a significant reduction in the number of atoms in the elementary cell of a chiral nanotube. We have analyzed several WS2-based nanotubes with diameters larger than 10 nm that have been experimentally characterized. Our results were supported by density functional theory calculations. The proposed methods are suitable for modeling any nanotubes rolled up from a hexagonal layer. Keywords: Nanotubes, ab initio line group theory, DFT simulations, tungsten disulfide.
- S. Iijima. Nature 354, 6348, 56 (1991)
- R. Tenne, L. Margulis, M. Genut, G. Hodes. Nature 360, 6403, 444 (1992)
- A.P. Deshmukh, W. Zheng, C. Chuang, A.D. Bailey, J.A. Williams, E.M. Sletten, E.H. Egelman, J.R. Caram. Nature Chem. 16, 800 (2024)
- A.A. Rajhi, S. Alamri. J. Mol. Mod. 28, 2, 50 (2022)
- M. Motamedi, E. Safdari. Silicon 14, 10, 5527 (2022)
- I.A. Bryukhanov, V.A. Gorodtsov, D.S. Lisovenko. Phys. Mesomech. 23, 6, 477 (2020)
- F. Najafi. J. Nanostruct. Chem. 10, 3, 227 (2020)
- D.L. Wilson, J. Ahlawat, M. Narayan. Explor. Neuroprotective Ther. 72, (2024)
- Q. Zhou, L. Zhu, C. Zheng, J. Wang. ACS Appl. Mater. Interfaces 13, 34, 41339 (2021)
- S. Ghosh, V. Bruser, I. Kaplan-Ashiri, R. Popovitz-Biro, S. Peglow, J.I. Marti nez, J.A. Alonso, A. Zak. Appl. Phys. Rev. 7, 4, 041401 (2020)
- S. Piskunov, O. Lisovski, Y.F. Zhukovskii, P.N. D'yachkov, R.A. Evarestov, S. Kenmoe, E. Spohr. ACS Omega 4, 1, 1434 (2019)
- M. Damnjanovic, B. Nikolic, I. Milovsevic. Phys. Rev. B 75, 3, 033403 (2007)
- M. Damnjanovic, I. Milovsevic. Line groups in physics: theory and applications to nanotubes and polymers. Springer, Berlin Heidelberg (2010)
- E.B. Barros, A. Jorio, G.G. Samsonidze, R.B. Capaz, A.G. Souza Filho, J. Mendes Filho, G. Dresselhaus, M.S. Dresselhaus. Phys. Rep. 431, 6, 261 (2006)
- R.A. Evarestov. Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab initio Calculations of Nanolayers, Nanotubes and Nanowires. Springer International Publishing, Cham. (2020)
- A.V. Bandura, S.I. Lukyanov, A.V. Domnin, D.D. Kuruch, R.A. Evarestov. Comput. Theor. Chem. 1229, 114333 (2023)
- N.A. Sakharova, A.F.G. Pereira, J.M. Antunes, J.V. Fernandes. Materials 13, 19, 4283 (2020)
- Y. Rostamiyan, N. Shahab, C. Spitas, A. Hamed Mashhadzadeh. J. Mol. Mod. 28, 10, 300 (2022)
- M. Damnjanovic, T. Vukovic, I. Milovsevic. Isr. J. Chem. 57, 6, 450 (2017)
- Q. An, W. Xiong, F. Hu, Y. Yu, P. Lv, S. Hu, X. Gan, X. He, J. Zhao, S. Yuan. Nature. Mater. 23, 3, 347 (2024)
- P.N. D'yachkov. Quantum Chemistry of Nanotubes: Electronic Cylindrical Waves. CRC Press (2021)
- P.N. D'yachkov. ZhNKh 66, 6, 750 (2021). (in Russian)
- M.B. Sreedhara, Y. Miroshnikov, K. Zheng, L. Houben, S. Hettler, R. Arenal, I. Pinkas, S.S. Sinha, I.E. Castelli, R. Tenne. J. Am. Chem. Soc. 144, 23, 10530 (2022)
- L. Ju, P. Liu, Y. Yang, L. Shi, G. Yang, L. Sun. J. Energy Chem. 61, 228 (2021)
- A.V. Domnin, I.E. Mikhailov, R.A. Evarestov. Nanomaterials 13, 19, 2699 (2023)
- A.V. Bandura, D.D. Kuruch, S.I. Lukyanov, R.A. Evarestov. Russ. J. Inorg. Chem. 67, 12, 2009 (2022)
- R.A. Evarestov, Yu.F. Zhukovskii, A.V. Bandura, S. Piskunov. J. Phys. Chem. C 114, 49, 21061 (2010)
- A. Evarestov, A.V. Bandura, V.V. Porsev, A.V. Kovalenko. J. Comput. Chem. 38, 24, 2088 (2017)
- S. Negi, M. Warrier, S. Chaturvedi, K. Nordlund. Comput. Mater. Sci. 44, 3, 979 (2009)
- Y. Wang, J. Zhao, Z. Tang. J. Mol. Liq. 393, 123555 (2024)
- V. Bystrov, I. Likhachev, S. Filippov, E. Paramonova. Nanomaterials 13, 13, 1905 (2023)
- Q. Sun, J. Leng, T. Chang. Comput. Mater. Sci. 233, 112725 (2024)
- H. Shin, E. Yeverovich, K.S. Kim. J. Mater. Res. 37, 24, 4483 (2022)
- H. Deniz, A. Derbakova, L.-C. Qin. Ultramicroscopy 111, 1, 66 (2010)
- Y. Chen, H. Deniz, L.-C. Qin. Nanoscale 9, 21, 7124 (2017)
- G.H. Hardy, E.M. Wright. An introduction to the theory of numbers. Oxford university press (1979)
- R. Dovesi, A. Erba, R. Orlando, C.M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rerat, S. Casassa, J. Baima, S. Salustro, B. Kirtman. WIREs Comput. Mol. Sci. 8, 4, e1360 (2018)
- R. Dovesi, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I. Bush, P. D'arco, Y. Noel, M. Rerat, P. Carbonni\`ere. J. Chem. Phys. 152, 20 (2020)
- H.J. Monkhorst, J.D. Pack. Phys. Rev. B 13, 12, 5188 (1976)
- R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush. https://www.crystal.unito.it (2017)
- A.V. Domnin, V.V. Porsev, R.A. Evarestov. Comput. Mater. Sci. 214, 111704 (2022).
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