Symmetry and quantum-chemical calculations of one-periodic systems.


St. Petersburg State University


All the calculations of monoperiodic ( 1D ) nanostructures (nanohelicenes, nanotwistans, nanotubes ) are performed with geometry optimization using hybrid density functional PBE0, LCAO basis set and computer code CRYSTAL17 [1] Nanohelicenes are helically periodic carbon sp2 nanostructures. Calculations [2-5] demonstrate that nanohelicene electronic and magnetic properties essentially depend on the variations in the shape (hexagonal or trigonal), edge termination (zig-zag or arm-chair), ribbon width or inner shaft lead. Polytwistane is helically periodic sp3 benzene-derived carbon nanostructure and was found to be the most stable nanothread. In [6] the electronic band gap and mechanical properties of poytwistane were calculated . Nanotubes The symmetry of single wall (SW) and multiwall ( MW ) nanotubes is investigated in [7-8]. The results of first principles DFT calculations of inorganic achiral nanotubes are summarized in book [9] for different crystals (binary and ternary oxides , transition metal chalcogenides). We studied in [10] single-wall pristine and Janus nanotubes based on post-transition metal chalcogenides and in [11] the results of our quantum chemical simulation of DW nanotubes based on Ga and In chalcogenides are discussed. This research was supported by the Russian Science Foundation (grant 22-23-00247). The authors appreciate the assistance of Saint Petersburg State University Computer Center in high-performance computing. [1] R. Dovesi, A. Erba, R. Orlando, C.M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa, J. Baima, S. Salustro, B. Kirtman. WIREs Comput. Mol. Sci. 8 (2018) e1360. [2] V.V. Porsev, A.V. Bandura, S.I. Lukyanov, R.A. Evarestov, Carbon 152 (2019) 755. [3] V.V. Porsev, R.A. Evarestov. Comp. Mat. Sci. 203 (2022) 111063. [4] V.V. Porsev, R.A. Evarestov. Comp. Mat. Sci. 213 (2022) 111642. [5] R.Evarestov,V.Porsev, Nanomaterials,13 (2023),415 [6] A.V.Domnin, V.V.Porsev, R.A.Evarestov, Comp. Mat. Sci. 214 (2022) 111704 [7] M. Damnjanović, I. Milošević. “Line Groups in Physics. Theory and Applications to Nanotubes and Polymers” Lect. Notes in Phys., 801. Berlin: Springer, 2010. [8] E.Dobardzic’, I. Milosevic’, T.Vukovic’, B.Nicolic’,M.Damnjanovic’ , Eur.Phys.J. B34, 409 (2003) [9] R.A.Evarestov, Theoretical Modeling of Inorganic Nanostructures. Symmetry and Ab Initio Calculations of Nanolayers, Nanotubes and Nanowires, second ed., Springer, Berlin - Heidelberg, 2020 [10] A.V.Bandura, D.D.Kuruch, V.V.Porsev, R A.Evarestov Physica E 147, 115611 (2023) [11] A.V.Bandura, D.D.Kuruch, S.I.Lukyanov, R A.Evarestov Russian Journal of Inorganic Chemistry,67,1795(2022)