DFT design of polyguanidine – a unique two-dimensional material with high-energy density |
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Authors: | Sergey V Bondarchuk Boris F Minaev |
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Institution: | 1. Department of Chemistry and Nanomaterials Science, Bogdan Khmelnitsky Cherkasy National University, Cherkasy, Ukraine;2. Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, Stockholm, Sweden |
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Abstract: | 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 transport properties of a 26.6 Å 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 nucleus-independent chemical shifts quantities. |
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Keywords: | 2D materials polyguanidine nitrogen-rich compounds high-energy density materials |
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