DFT design of polyguanidine – a unique twodimensional material with high-energy densit

Bondarchuk, S. V. and Minaev, B. F. (2017) DFT design of polyguanidine – a unique twodimensional material with high-energy densit. Mol. Phys, 115 (N 19). pp. 2423-2430.

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We report herein a theoretical prediction and characterisation of a new two-dimensional (2D) material based on energetic polyguanidine. The structure represents a hexagonal type lattice of the P6/m space group. The material is dynamically and mechanically stable. Highly accurate band structure calculation with hybrid functional HSE06 reveals a tiny direct band gap being equal to 0.181 eV. We provide an additional spectral characterisation of the 2D polyguanidine substance including UV-vis, nuclear magnetic resonance and nuclear quadrupolar resonance parameters. The electron transpor properties of a 26.6 A wide polyguanidine ribbon are calculated in terms of tight-binding density functional theory approach. The predicted 2D material is also analysed by means of Quantum Theory of Atoms in Molecules and the aromatic character of the formed rings is estimated using nucleusindependent chemical shifts quantities.

Item Type: Article
Uncontrolled Keywords: d materials ; polyguanidine ; nitrogen-rich compounds ; high-energy density ; materials
Subjects: Хімічні науки
Divisions: Навчально-науковий інститут природничих та аграрних наук
Depositing User: Наукова Бібліотека
Date Deposited: 05 Mar 2021 09:47
Last Modified: 05 Mar 2021 09:47
URI: https://eprints.cdu.edu.ua/id/eprint/4344

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